# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-1
_database_code_depnum_ccdc_archive 'CCDC 1842949'
_audit_update_record             
;
2018-05-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cluster-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H72 N6 Nd2 O24 Zn2'
_chemical_formula_sum            'C86 H72 N6 Nd2 O24 Zn2'
_chemical_formula_weight         1992.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.923(3)
_cell_length_b                   20.416(4)
_cell_length_c                   24.500(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7965(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    8123
_cell_measurement_theta_min      1.3277
_cell_measurement_theta_max      27.3901

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4008
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            31971
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6779
_reflns_number_gt                4234
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6779
_refine_ls_number_parameters     532
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2839
_refine_ls_wR_factor_gt          0.2313
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.61615(4) 1.28397(3) 0.30314(2) 0.0524(2) Uani 1 1 d U . .
Zn1 Zn 0.55839(10) 1.16309(8) 0.39645(8) 0.1175(7) Uani 1 1 d DU . .
N1 N 0.5588(8) 0.8445(6) 0.5609(5) 0.129(4) Uani 1 1 d DU . .
N2 N 0.6414(8) 1.1062(6) 0.4429(5) 0.133(4) Uani 1 1 d U . .
N3 N 0.6032(8) 1.2881(6) 0.1869(5) 0.113(4) Uani 1 1 d U . .
O1 O 0.5081(5) 0.6397(4) 0.6857(3) 0.090(3) Uani 1 1 d U . .
O2 O 0.4859(5) 0.7484(4) 0.6355(3) 0.087(2) Uani 1 1 d U . .
O3 O 0.6676(5) 1.2035(4) 0.3599(3) 0.087(3) Uani 1 1 d U . .
O4 O 0.7738(5) 1.2707(4) 0.3043(3) 0.091(3) Uani 1 1 d U . .
O5 O 0.6702(5) 1.3837(4) 0.2791(3) 0.079(2) Uani 1 1 d U . .
O6 O 0.6496(5) 1.3375(4) 0.3822(3) 0.093(3) Uani 1 1 d U . .
O7 O 0.5332(6) 1.1114(4) 0.3330(4) 0.116(3) Uani 1 1 d U . .
O8 O 0.5558(5) 1.1904(4) 0.2693(3) 0.094(3) Uani 1 1 d U . .
O9 O 0.6706(7) 1.2634(5) 0.2110(4) 0.119(3) Uani 1 1 d U . .
O10 O 0.5475(5) 1.3098(4) 0.2148(3) 0.085(3) Uani 1 1 d U . .
O11 O 0.6031(7) 1.2742(6) 0.1366(5) 0.148(4) Uani 1 1 d U . .
O1W O 0.5985(13) 1.2451(8) 0.4616(8) 0.314(5) Uani 1 1 d DU . .
H1WB H 0.6386 1.2284 0.4798 0.377 Uiso 1 1 d R . .
H1WA H 0.5588 1.2542 0.4836 0.377 Uiso 1 1 d R . .
C1 C 0.5221(9) 0.5799(6) 0.7167(5) 0.099(4) Uani 1 1 d U . .
H1B H 0.4758 0.5728 0.7410 0.148 Uiso 1 1 calc R . .
H1C H 0.5730 0.5840 0.7374 0.148 Uiso 1 1 calc R . .
H1D H 0.5269 0.5435 0.6921 0.148 Uiso 1 1 calc R . .
C2 C 0.5705(7) 0.6591(6) 0.6487(5) 0.077(3) Uani 1 1 d U . .
C3 C 0.6355(8) 0.6157(7) 0.6368(6) 0.100(4) Uani 1 1 d U . .
H3A H 0.6383 0.5740 0.6520 0.120 Uiso 1 1 calc R . .
C4 C 0.6944(11) 0.6382(9) 0.6017(7) 0.153(4) Uani 1 1 d U . .
H4A H 0.7406 0.6120 0.5940 0.184 Uiso 1 1 calc R . .
C5 C 0.6882(12) 0.7005(8) 0.5761(8) 0.146(4) Uani 1 1 d U . .
H5A H 0.7289 0.7158 0.5519 0.176 Uiso 1 1 calc R . .
C6 C 0.6154(8) 0.7384(8) 0.5899(6) 0.105(4) Uani 1 1 d U . .
C7 C 0.5552(7) 0.7173(6) 0.6239(5) 0.076(3) Uani 1 1 d U . .
C8 C 0.6138(10) 0.7958(7) 0.5626(7) 0.128(4) Uani 1 1 d DU . .
H8A H 0.6605 0.8026 0.5406 0.153 Uiso 1 1 calc R . .
C9 C 0.5761(16) 0.8865(6) 0.5057(5) 0.260(5) Uani 1 1 d DU . .
C10 C 0.5987(16) 0.8660(10) 0.4525(6) 0.263(5) Uani 1 1 d DU . .
H10A H 0.6019 0.8215 0.4447 0.316 Uiso 1 1 calc R . .
C11 C 0.6168(10) 0.9134(6) 0.4098(7) 0.151(5) Uani 1 1 d DU . .
H11A H 0.6232 0.8995 0.3739 0.182 Uiso 1 1 calc R . .
C12 C 0.6251(12) 0.9837(8) 0.4234(6) 0.177(5) Uani 1 1 d DU . .
H12A H 0.6368 1.0153 0.3971 0.212 Uiso 1 1 calc R . .
C13 C 0.6132(8) 1.0007(6) 0.4825(5) 0.100(4) Uani 1 1 d DU . .
C14 C 0.6135(11) 1.0612(10) 0.4967(8) 0.156(5) Uani 1 1 d U . .
C15 C 0.5914(13) 1.0851(10) 0.5420(8) 0.170(5) Uani 1 1 d U . .
H15A H 0.5789 1.1294 0.5457 0.204 Uiso 1 1 calc R . .
C16 C 0.5863(10) 1.0400(6) 0.5884(6) 0.123(4) Uani 1 1 d DU . .
H16A H 0.5887 1.0555 0.6241 0.147 Uiso 1 1 calc R . .
C17 C 0.5772(13) 0.9694(7) 0.5769(6) 0.174(5) Uani 1 1 d DU . .
H17A H 0.5654 0.9388 0.6040 0.209 Uiso 1 1 calc R . .
C18 C 0.5885(9) 0.9512(6) 0.5192(5) 0.113(4) Uani 1 1 d DU . .
C19 C 0.7218(10) 1.1155(7) 0.4486(6) 0.125(4) Uani 1 1 d U . .
H19A H 0.7480 1.0907 0.4755 0.150 Uiso 1 1 calc R . .
C20 C 0.7737(8) 1.1584(6) 0.4191(5) 0.082(3) Uani 1 1 d U . .
C21 C 0.8604(9) 1.1610(8) 0.4311(7) 0.124(4) Uani 1 1 d U . .
H21A H 0.8802 1.1385 0.4616 0.149 Uiso 1 1 calc R . .
C22 C 0.9160(10) 1.1947(7) 0.4001(6) 0.118(4) Uani 1 1 d U . .
H22A H 0.9729 1.1927 0.4085 0.141 Uiso 1 1 calc R . .
C23 C 0.8916(8) 1.2298(7) 0.3590(7) 0.111(4) Uani 1 1 d U . .
H23A H 0.9306 1.2527 0.3381 0.133 Uiso 1 1 calc R . .
C24 C 0.8058(8) 1.2330(6) 0.3463(5) 0.080(3) Uani 1 1 d U . .
C25 C 0.7445(9) 1.1981(6) 0.3754(6) 0.092(4) Uani 1 1 d U . .
C26 C 0.8319(8) 1.2973(6) 0.2664(5) 0.093(4) Uani 1 1 d U . .
H26A H 0.8660 1.2628 0.2517 0.139 Uiso 1 1 calc R . .
H26B H 0.8671 1.3287 0.2845 0.139 Uiso 1 1 calc R . .
H26C H 0.8019 1.3184 0.2374 0.139 Uiso 1 1 calc R . .
C27 C 0.7060(9) 1.4848(4) 0.2103(2) 0.133(4) Uani 1 1 d DU . .
H27A H 0.6871 1.4454 0.1957 0.159 Uiso 1 1 calc R . .
C28 C 0.7298(8) 1.5360(3) 0.1758(4) 0.122(4) Uani 1 1 d DU . .
H28A H 0.7297 1.5282 0.1384 0.146 Uiso 1 1 calc R . .
C29 C 0.7536(9) 1.5977(4) 0.1938(2) 0.129(4) Uani 1 1 d DU . .
H29A H 0.7647 1.6319 0.1698 0.155 Uiso 1 1 calc R . .
C30 C 0.7599(8) 1.6050(4) 0.2501(2) 0.128(4) Uani 1 1 d DU . .
H30A H 0.7803 1.6440 0.2644 0.154 Uiso 1 1 calc R . .
C31 C 0.7359(7) 1.5546(3) 0.2854(4) 0.104(4) Uani 1 1 d DU . .
H31A H 0.7369 1.5623 0.3228 0.124 Uiso 1 1 calc R . .
C32 C 0.7106(7) 1.4930(3) 0.2666(3) 0.074(3) Uani 1 1 d DU . .
C33 C 0.6840(7) 1.4369(6) 0.3022(4) 0.068(3) Uani 1 1 d U . .
C34 C 0.6789(8) 1.4470(7) 0.3583(6) 0.101(4) Uani 1 1 d U . .
H34A H 0.6910 1.4888 0.3713 0.122 Uiso 1 1 calc R . .
C35 C 0.6567(8) 1.3984(6) 0.3969(5) 0.087(3) Uani 1 1 d U . .
C36 C 0.6507(11) 1.4125(8) 0.4538(7) 0.126(4) Uani 1 1 d U . .
C37 C 0.6174(18) 1.4693(15) 0.4710(7) 0.276(5) Uani 1 1 d DU . .
H37A H 0.5985 1.4998 0.4457 0.331 Uiso 1 1 calc R . .
C38 C 0.6106(17) 1.4836(9) 0.5295(6) 0.257(5) Uani 1 1 d DU . .
H38A H 0.6093 1.5268 0.5414 0.308 Uiso 1 1 calc R . .
C39 C 0.6062 1.4318 0.5682 0.222 Uani 1 1 d DU . .
H39B H 0.5744 1.4315 0.6000 0.266 Uiso 1 1 calc R . .
C40 C 0.6591(15) 1.3801(10) 0.5492(7) 0.254(5) Uani 1 1 d DU . .
H40A H 0.6963 1.3589 0.5726 0.305 Uiso 1 1 calc R . .
C41 C 0.6524(15) 1.3618(13) 0.4908(7) 0.230(5) Uani 1 1 d DU . .
H41A H 0.6495 1.3182 0.4797 0.276 Uiso 1 1 calc R . .
C42 C 0.5031(14) 1.0877(10) 0.2332(8) 0.184(5) Uani 1 1 d U . .
H42A H 0.5047 1.1126 0.2000 0.276 Uiso 1 1 calc R . .
H42B H 0.4476 1.0706 0.2386 0.276 Uiso 1 1 calc R . .
H42C H 0.5425 1.0522 0.2308 0.276 Uiso 1 1 calc R . .
C43 C 0.5275(10) 1.1336(8) 0.2831(6) 0.119(4) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O5 2.288(7) . ?
Nd1 O6 2.286(8) . ?
Nd1 O8 2.294(8) . ?
Nd1 O3 2.302(8) . ?
Nd1 O2 2.309(8) 5_676 ?
Nd1 O9 2.455(10) . ?
Nd1 O10 2.481(8) . ?
Nd1 O4 2.525(9) . ?
Nd1 O1 2.533(8) 5_676 ?
Nd1 N3 2.857(12) . ?
Nd1 Zn1 3.4874(18) . ?
Zn1 O7 1.921(10) . ?
Zn1 O2 2.093(8) 5_676 ?
Zn1 N2 2.096(13) . ?
Zn1 O3 2.123(8) . ?
Zn1 N1 2.143(12) 5_676 ?
Zn1 O1W 2.400(16) . ?
N1 C8 1.325(18) . ?
N1 C9 1.625(16) . ?
N1 Zn1 2.143(12) 5_676 ?
N2 C19 1.301(19) . ?
N2 C14 1.67(2) . ?
N3 O10 1.205(14) . ?
N3 O11 1.264(17) . ?
N3 O9 1.324(16) . ?
O1 C2 1.402(14) . ?
O1 C1 1.456(14) . ?
O1 Nd1 2.533(8) 5_676 ?
O2 C7 1.304(14) . ?
O2 Zn1 2.093(8) 5_676 ?
O2 Nd1 2.309(8) 5_676 ?
O3 C25 1.287(15) . ?
O4 C24 1.382(14) . ?
O4 C26 1.419(15) . ?
O5 C33 1.244(13) . ?
O6 C35 1.300(15) . ?
O7 C43 1.307(18) . ?
O8 C43 1.287(18) . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8501 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C7 1.357(16) . ?
C2 C3 1.393(17) . ?
C3 C4 1.35(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.42(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.43(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.343(18) . ?
C6 C8 1.35(2) . ?
C8 H8A 0.9300 . ?
C9 C18 1.378(16) . ?
C9 C10 1.415(19) . ?
C10 C11 1.45(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.479(18) . ?
C11 H11A 0.9300 . ?
C12 C13 1.502(17) . ?
C12 H12A 0.9300 . ?
C13 C14 1.28(2) . ?
C13 C18 1.409(15) . ?
C14 C15 1.26(3) . ?
C15 C16 1.46(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.476(17) . ?
C16 H16A 0.9300 . ?
C17 C18 1.472(17) . ?
C17 H17A 0.9300 . ?
C19 C20 1.405(19) . ?
C19 H19A 0.9300 . ?
C20 C25 1.421(17) . ?
C20 C21 1.413(19) . ?
C21 C22 1.35(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.30(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.403(17) . ?
C23 H23A 0.9300 . ?
C24 C25 1.404(17) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.391(7) . ?
C27 C28 1.396(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.387(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.391(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.397(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.398(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.502(13) . ?
C33 C34 1.391(17) . ?
C34 C35 1.417(18) . ?
C34 H34A 0.9300 . ?
C35 C36 1.43(2) . ?
C36 C41 1.38(3) . ?
C36 C37 1.34(3) . ?
C37 C38 1.47(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.421(17) . ?
C38 H38A 0.9300 . ?
C39 C40 1.427(19) . ?
C39 H39B 0.9300 . ?
C40 C41 1.48(2) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.59(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Nd1 O6 72.9(3) . . ?
O5 Nd1 O8 143.7(3) . . ?
O6 Nd1 O8 143.3(3) . . ?
O5 Nd1 O3 131.0(3) . . ?
O6 Nd1 O3 75.3(3) . . ?
O8 Nd1 O3 76.9(3) . . ?
O5 Nd1 O2 133.4(3) . 5_676 ?
O6 Nd1 O2 75.5(3) . 5_676 ?
O8 Nd1 O2 72.7(3) . 5_676 ?
O3 Nd1 O2 69.7(3) . 5_676 ?
O5 Nd1 O9 77.4(3) . . ?
O6 Nd1 O9 141.1(3) . . ?
O8 Nd1 O9 70.9(3) . . ?
O3 Nd1 O9 107.9(3) . . ?
O2 Nd1 O9 142.9(3) 5_676 . ?
O5 Nd1 O10 75.7(3) . . ?
O6 Nd1 O10 137.7(3) . . ?
O8 Nd1 O10 71.2(3) . . ?
O3 Nd1 O10 146.6(3) . . ?
O2 Nd1 O10 108.5(3) 5_676 . ?
O9 Nd1 O10 52.4(3) . . ?
O5 Nd1 O4 74.0(3) . . ?
O6 Nd1 O4 79.1(3) . . ?
O8 Nd1 O4 109.3(3) . . ?
O3 Nd1 O4 64.1(3) . . ?
O2 Nd1 O4 131.4(3) 5_676 . ?
O9 Nd1 O4 69.0(3) . . ?
O10 Nd1 O4 118.1(3) . . ?
O5 Nd1 O1 76.9(3) . 5_676 ?
O6 Nd1 O1 78.2(3) . 5_676 ?
O8 Nd1 O1 103.0(3) . 5_676 ?
O3 Nd1 O1 130.6(3) . 5_676 ?
O2 Nd1 O1 63.6(3) 5_676 5_676 ?
O9 Nd1 O1 118.7(3) . 5_676 ?
O10 Nd1 O1 67.6(3) . 5_676 ?
O4 Nd1 O1 147.3(3) . 5_676 ?
O5 Nd1 N3 75.2(3) . . ?
O6 Nd1 N3 147.9(3) . . ?
O8 Nd1 N3 68.5(3) . . ?
O3 Nd1 N3 130.4(3) . . ?
O2 Nd1 N3 127.3(3) 5_676 . ?
O9 Nd1 N3 27.6(3) . . ?
O10 Nd1 N3 24.8(3) . . ?
O4 Nd1 N3 95.0(3) . . ?
O1 Nd1 N3 91.9(3) 5_676 . ?
O5 Nd1 Zn1 153.9(2) . . ?
O6 Nd1 Zn1 81.0(2) . . ?
O8 Nd1 Zn1 62.4(2) . . ?
O3 Nd1 Zn1 36.2(2) . . ?
O2 Nd1 Zn1 35.5(2) 5_676 . ?
O9 Nd1 Zn1 125.1(3) . . ?
O10 Nd1 Zn1 127.3(2) . . ?
O4 Nd1 Zn1 100.29(18) . . ?
O1 Nd1 Zn1 99.11(18) 5_676 . ?
N3 Nd1 Zn1 130.9(3) . . ?
O7 Zn1 O2 95.8(4) . 5_676 ?
O7 Zn1 N2 105.5(5) . . ?
O2 Zn1 N2 153.4(4) 5_676 . ?
O7 Zn1 O3 92.5(4) . . ?
O2 Zn1 O3 77.4(3) 5_676 . ?
N2 Zn1 O3 85.9(4) . . ?
O7 Zn1 N1 100.0(4) . 5_676 ?
O2 Zn1 N1 87.2(4) 5_676 5_676 ?
N2 Zn1 N1 104.1(5) . 5_676 ?
O3 Zn1 N1 161.1(4) . 5_676 ?
O7 Zn1 O1W 167.7(5) . . ?
O2 Zn1 O1W 74.7(5) 5_676 . ?
N2 Zn1 O1W 81.8(6) . . ?
O3 Zn1 O1W 78.0(5) . . ?
N1 Zn1 O1W 87.6(6) 5_676 . ?
O7 Zn1 Nd1 85.0(3) . . ?
O2 Zn1 Nd1 39.8(2) 5_676 . ?
N2 Zn1 Nd1 125.6(4) . . ?
O3 Zn1 Nd1 39.9(2) . . ?
N1 Zn1 Nd1 126.9(3) 5_676 . ?
O1W Zn1 Nd1 82.7(5) . . ?
C8 N1 C9 108.0(12) . . ?
C8 N1 Zn1 120.4(10) . 5_676 ?
C9 N1 Zn1 126.3(11) . 5_676 ?
C19 N2 C14 104.9(12) . . ?
C19 N2 Zn1 126.7(11) . . ?
C14 N2 Zn1 124.6(10) . . ?
O10 N3 O11 129.5(13) . . ?
O10 N3 O9 118.9(12) . . ?
O11 N3 O9 110.5(12) . . ?
O10 N3 Nd1 59.8(7) . . ?
O11 N3 Nd1 164.8(10) . . ?
O9 N3 Nd1 59.1(6) . . ?
C2 O1 C1 117.7(9) . . ?
C2 O1 Nd1 116.8(6) . 5_676 ?
C1 O1 Nd1 125.4(7) . 5_676 ?
C7 O2 Zn1 128.5(7) . 5_676 ?
C7 O2 Nd1 126.8(7) . 5_676 ?
Zn1 O2 Nd1 104.7(3) 5_676 5_676 ?
C25 O3 Zn1 128.4(8) . . ?
C25 O3 Nd1 125.3(8) . . ?
Zn1 O3 Nd1 103.9(3) . . ?
C24 O4 C26 117.3(10) . . ?
C24 O4 Nd1 115.8(7) . . ?
C26 O4 Nd1 126.8(7) . . ?
C33 O5 Nd1 136.5(7) . . ?
C35 O6 Nd1 135.5(8) . . ?
C43 O7 Zn1 125.5(9) . . ?
C43 O8 Nd1 143.3(9) . . ?
N3 O9 Nd1 93.4(8) . . ?
N3 O10 Nd1 95.3(8) . . ?
Zn1 O1W H1WB 105.6 . . ?
Zn1 O1W H1WA 112.2 . . ?
H1WB O1W H1WA 108.2 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C7 C2 C3 126.6(12) . . ?
C7 C2 O1 114.1(10) . . ?
C3 C2 O1 118.9(11) . . ?
C4 C3 C2 115.6(14) . . ?
C4 C3 H3A 122.2 . . ?
C2 C3 H3A 122.2 . . ?
C3 C4 C5 122.5(17) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C6 115.7(16) . . ?
C4 C5 H5A 122.1 . . ?
C6 C5 H5A 122.1 . . ?
C7 C6 C8 124.9(14) . . ?
C7 C6 C5 123.5(14) . . ?
C8 C6 C5 111.6(14) . . ?
O2 C7 C6 125.8(12) . . ?
O2 C7 C2 118.7(11) . . ?
C6 C7 C2 115.5(12) . . ?
N1 C8 C6 132.8(15) . . ?
N1 C8 H8A 113.6 . . ?
C6 C8 H8A 113.6 . . ?
C18 C9 C10 118.0(15) . . ?
C18 C9 N1 109.3(11) . . ?
C10 C9 N1 130.9(13) . . ?
C9 C10 C11 121.1(17) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C12 120.1(15) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C13 115.5(13) . . ?
C11 C12 H12A 122.3 . . ?
C13 C12 H12A 122.3 . . ?
C14 C13 C18 121.2(14) . . ?
C14 C13 C12 118.9(14) . . ?
C18 C13 C12 119.0(12) . . ?
C13 C14 C15 128(2) . . ?
C13 C14 N2 108.6(15) . . ?
C15 C14 N2 123.7(19) . . ?
C14 C15 C16 117.0(19) . . ?
C14 C15 H15A 121.5 . . ?
C16 C15 H15A 121.5 . . ?
C15 C16 C17 118.1(15) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C18 C17 C16 114.7(13) . . ?
C18 C17 H17A 122.7 . . ?
C16 C17 H17A 122.7 . . ?
C9 C18 C13 125.1(12) . . ?
C9 C18 C17 117.1(12) . . ?
C13 C18 C17 117.8(11) . . ?
N2 C19 C20 127.9(14) . . ?
N2 C19 H19A 116.1 . . ?
C20 C19 H19A 116.1 . . ?
C19 C20 C25 123.4(12) . . ?
C19 C20 C21 119.4(13) . . ?
C25 C20 C21 117.1(12) . . ?
C22 C21 C20 122.7(15) . . ?
C22 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
C23 C22 C21 121.5(16) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 119.3(14) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.3 . . ?
O4 C24 C23 123.4(11) . . ?
O4 C24 C25 113.8(11) . . ?
C23 C24 C25 122.8(12) . . ?
O3 C25 C24 117.9(12) . . ?
O3 C25 C20 125.6(12) . . ?
C24 C25 C20 116.4(12) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 119.7(8) . . ?
C32 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 124.2(8) . . ?
C29 C28 H28A 117.9 . . ?
C27 C28 H28A 117.9 . . ?
C28 C29 C30 115.5(8) . . ?
C28 C29 H29A 122.2 . . ?
C30 C29 H29A 122.2 . . ?
C29 C30 C31 121.0(8) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C32 C31 C30 122.5(8) . . ?
C32 C31 H31A 118.8 . . ?
C30 C31 H31A 118.8 . . ?
C27 C32 C31 116.7(7) . . ?
C27 C32 C33 118.0(7) . . ?
C31 C32 C33 125.2(7) . . ?
O5 C33 C34 124.7(11) . . ?
O5 C33 C32 116.8(9) . . ?
C34 C33 C32 118.5(10) . . ?
C33 C34 C35 124.7(12) . . ?
C33 C34 H34A 117.6 . . ?
C35 C34 H34A 117.6 . . ?
O6 C35 C34 120.5(12) . . ?
O6 C35 C36 117.3(12) . . ?
C34 C35 C36 121.8(13) . . ?
C41 C36 C37 116.7(18) . . ?
C41 C36 C35 119.3(15) . . ?
C37 C36 C35 120.6(16) . . ?
C36 C37 C38 121(2) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C39 C38 C37 120.4(18) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 107.7(12) . . ?
C38 C39 H39B 126.1 . . ?
C40 C39 H39B 126.2 . . ?
C39 C40 C41 117.2(18) . . ?
C39 C40 H40A 121.4 . . ?
C41 C40 H40A 121.4 . . ?
C36 C41 C40 117(2) . . ?
C36 C41 H41A 121.6 . . ?
C40 C41 H41A 121.8 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 O7 122.1(14) . . ?
O8 C43 C42 114.6(14) . . ?
O7 C43 C42 122.1(14) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.147
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-2
_database_code_depnum_ccdc_archive 'CCDC 1842950'
_audit_update_record             
;
2018-05-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cluster-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H158 N4 Nd6 O63 Zn6'
_chemical_formula_weight         3898.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.0116(4)
_cell_length_b                   22.1288(5)
_cell_length_c                   19.8728(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9620(10)
_cell_angle_gamma                90.00
_cell_volume                     7180.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    7520
_cell_measurement_theta_min      1.3198
_cell_measurement_theta_max      27.5210

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3876
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            25789
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12378
_reflns_number_gt                6414
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1966P)²+56.3559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12378
_refine_ls_number_parameters     892
_refine_ls_number_restraints     600
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.2868
_refine_ls_wR_factor_gt          0.2705
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.08206(6) 0.40109(5) 0.86088(5) 0.0588(4) Uani 1 1 d U . .
Nd2 Nd 0.10801(6) 0.36106(4) 0.70046(4) 0.0533(4) Uani 1 1 d U . .
Nd3 Nd 0.29251(6) 0.39590(5) 0.85510(5) 0.0582(4) Uani 1 1 d U . .
Zn1 Zn -0.07359(14) 0.45652(12) 0.70264(11) 0.0732(7) Uani 1 1 d U . .
Zn2 Zn 0.18484(14) 0.27180(10) 0.85971(11) 0.0717(7) Uani 1 1 d U . .
Zn3 Zn 0.28487(13) 0.43370(10) 0.68366(10) 0.0648(6) Uani 1 1 d U . .
N1 N 0.3620(8) 0.4894(5) 0.6577(7) 0.048(3) Uani 1 1 d U . .
N2 N -0.1886(8) 0.4950(6) 0.6823(7) 0.050(3) Uani 1 1 d U . .
O1 O 0.4406(7) 0.4238(5) 0.9356(6) 0.063(3) Uani 1 1 d U . .
O2 O 0.3629(7) 0.4393(5) 0.7960(6) 0.058(3) Uani 1 1 d U . .
O3 O -0.0429(7) 0.4491(5) 0.8140(5) 0.054(3) Uani 1 1 d U . .
O4 O 0.0183(7) 0.4249(5) 0.9536(6) 0.060(3) Uani 1 1 d U . .
O5 O 0.1918(7) 0.4355(5) 0.5806(5) 0.054(3) Uani 1 1 d U . .
O6 O 0.1355(7) 0.3499(5) 0.5970(6) 0.057(3) Uani 1 1 d U . .
O7 O 0.3226(7) 0.3488(5) 0.6799(6) 0.059(3) Uani 1 1 d U . .
O8 O 0.2536(7) 0.3315(5) 0.7481(6) 0.055(3) Uani 1 1 d U . .
O9 O 0.3671(8) 0.3078(6) 0.8950(7) 0.076(3) Uani 1 1 d U . .
O10 O 0.2970(11) 0.2443(7) 0.9253(9) 0.097(5) Uani 1 1 d U . .
O11 O 0.3054(7) 0.3825(5) 0.9739(5) 0.054(3) Uani 1 1 d U . .
O12 O 0.1822(8) 0.3802(6) 0.9759(6) 0.065(3) Uani 1 1 d U . .
O13 O 0.2667(8) 0.4884(5) 0.8864(6) 0.063(3) Uani 1 1 d U . .
O14 O 0.1472(8) 0.4918(5) 0.8920(6) 0.063(3) Uani 1 1 d U . .
O15 O 0.1339(11) 0.2429(7) 0.9231(9) 0.095(4) Uani 1 1 d U . .
O16 O 0.0368(8) 0.3147(6) 0.8960(7) 0.073(3) Uani 1 1 d U . .
O17 O -0.0086(7) 0.3878(5) 0.6023(6) 0.062(3) Uani 1 1 d U . .
O18 O -0.0816(6) 0.4685(5) 0.6005(5) 0.051(3) Uani 1 1 d U . .
O19 O 0.0129(7) 0.3368(5) 0.7503(6) 0.055(3) Uani 1 1 d U . .
O20 O -0.1144(7) 0.3683(5) 0.6931(6) 0.060(3) Uani 1 1 d U . .
O21 O 0.2011(7) 0.4411(5) 0.7311(5) 0.053(3) Uani 1 1 d U . .
O22 O 0.0581(7) 0.4474(5) 0.7440(5) 0.055(3) Uani 1 1 d U . .
O23 O -0.0173(8) 0.5561(5) 0.7262(7) 0.070(3) Uani 1 1 d U . .
O24 O -0.0809(12) 0.0302(9) 0.8447(11) 0.123(6) Uani 1 1 d DU . .
C1 C 0.4892(13) 0.3996(9) 1.0064(10) 0.075(5) Uani 1 1 d U . .
H1A H 0.5280 0.4293 1.0360 0.112 Uiso 1 1 calc R . .
H1B H 0.5178 0.3646 1.0012 0.112 Uiso 1 1 calc R . .
H1C H 0.4547 0.3883 1.0303 0.112 Uiso 1 1 calc R . .
C2 C 0.4820(12) 0.4518(9) 0.9022(10) 0.066(5) Uani 1 1 d U . .
C3 C 0.5660(11) 0.4717(8) 0.9395(10) 0.067(5) Uani 1 1 d U . .
H3A H 0.5971 0.4631 0.9894 0.081 Uiso 1 1 calc R . .
C4 C 0.5982(14) 0.5034(9) 0.8994(12) 0.081(6) Uani 1 1 d U . .
H4A H 0.6507 0.5193 0.9235 0.097 Uiso 1 1 calc R . .
C5 C 0.5550(13) 0.5129(9) 0.8234(11) 0.077(5) Uani 1 1 d U . .
H5A H 0.5797 0.5342 0.7979 0.092 Uiso 1 1 calc R . .
C6 C 0.4759(11) 0.4912(8) 0.7848(9) 0.059(4) Uani 1 1 d U . .
C7 C 0.4390(11) 0.4593(7) 0.8257(8) 0.052(4) Uani 1 1 d U . .
C8 C 0.4364(11) 0.5072(8) 0.7077(9) 0.058(4) Uani 1 1 d U . .
H8A H 0.4653 0.5328 0.6904 0.070 Uiso 1 1 calc R . .
C9 C 0.3337(10) 0.5200(7) 0.5885(8) 0.050(4) Uani 1 1 d U . .
C10 C 0.3248(11) 0.5794(7) 0.5852(9) 0.057(4) Uani 1 1 d U . .
H10A H 0.3406 0.6015 0.6289 0.068 Uiso 1 1 calc R . .
C11 C 0.2905(10) 0.6107(7) 0.5142(9) 0.054(4) Uani 1 1 d U . .
H11A H 0.2877 0.6526 0.5121 0.065 Uiso 1 1 calc R . .
C12 C 0.2627(11) 0.5769(7) 0.4506(9) 0.055(4) Uani 1 1 d U . .
H12A H 0.2388 0.5964 0.4049 0.065 Uiso 1 1 calc R . .
C13 C 0.2692(10) 0.5134(7) 0.4525(8) 0.049(4) Uani 1 1 d U . .
C14 C 0.2362(10) 0.4774(7) 0.3855(8) 0.054(4) Uani 1 1 d U . .
C15 C 0.2519(11) 0.4158(7) 0.3921(8) 0.054(4) Uani 1 1 d U . .
H15A H 0.2333 0.3921 0.3495 0.065 Uiso 1 1 calc R . .
C16 C 0.2936(11) 0.3895(7) 0.4586(9) 0.060(4) Uani 1 1 d U . .
H16A H 0.3041 0.3482 0.4605 0.072 Uiso 1 1 calc R . .
C17 C 0.3206(11) 0.4214(7) 0.5229(9) 0.056(4) Uani 1 1 d U . .
H17A H 0.3477 0.4012 0.5678 0.067 Uiso 1 1 calc R . .
C18 C 0.3087(10) 0.4844(7) 0.5235(8) 0.053(4) Uani 1 1 d U . .
C21 C -0.2131(11) 0.5017(7) 0.7353(9) 0.058(4) Uani 1 1 d U . .
H21A H -0.2636 0.5201 0.7226 0.069 Uiso 1 1 calc R . .
C22 C -0.1688(12) 0.4832(8) 0.8117(9) 0.062(4) Uani 1 1 d U . .
C23 C -0.2140(11) 0.4927(8) 0.8550(9) 0.059(4) Uani 1 1 d U . .
H23A H -0.2668 0.5085 0.8322 0.070 Uiso 1 1 calc R . .
C24 C -0.1825(14) 0.4794(10) 0.9279(11) 0.080(5) Uani 1 1 d U . .
H24A H -0.2133 0.4883 0.9542 0.096 Uiso 1 1 calc R . .
C25 C -0.1051(13) 0.4529(9) 0.9659(11) 0.075(5) Uani 1 1 d U . .
H25A H -0.0849 0.4405 1.0151 0.090 Uiso 1 1 calc R . .
C26 C -0.0618(12) 0.4470(8) 0.9232(9) 0.059(4) Uani 1 1 d U . .
C27 C -0.0924(11) 0.4603(8) 0.8461(9) 0.058(4) Uani 1 1 d U . .
C28 C 0.0461(14) 0.3985(9) 1.0264(11) 0.077(5) Uani 1 1 d U . .
H28A H 0.0394 0.4271 1.0597 0.116 Uiso 1 1 calc R . .
H28B H 0.1029 0.3879 1.0441 0.116 Uiso 1 1 calc R . .
H28C H 0.0146 0.3629 1.0239 0.116 Uiso 1 1 calc R . .
C29 C -0.033(2) 0.6047(14) 0.767(2) 0.143(11) Uani 1 1 d U . .
H29A H 0.0183 0.6203 0.8025 0.214 Uiso 1 1 calc R . .
H29B H -0.0648 0.5901 0.7914 0.214 Uiso 1 1 calc R . .
H29C H -0.0623 0.6363 0.7326 0.214 Uiso 1 1 calc R . .
C30 C 0.0528(11) 0.5576(8) 0.7196(9) 0.058(4) Uani 1 1 d U . .
C31 C 0.0874(13) 0.6074(7) 0.7034(10) 0.065(5) Uani 1 1 d U . .
H31A H 0.0612 0.6446 0.6967 0.078 Uiso 1 1 calc R . .
C32 C 0.1594(12) 0.6032(8) 0.6972(10) 0.066(5) Uani 1 1 d U . .
H32A H 0.1821 0.6381 0.6875 0.080 Uiso 1 1 calc R . .
C33 C 0.2004(12) 0.5482(7) 0.7048(9) 0.061(4) Uani 1 1 d U . .
H33A H 0.2490 0.5452 0.6993 0.073 Uiso 1 1 calc R . .
C34 C 0.1629(11) 0.4968(7) 0.7216(8) 0.053(4) Uani 1 1 d U . .
C35 C 0.0922(11) 0.5008(7) 0.7292(9) 0.057(4) Uani 1 1 d U . .
C36 C 0.3160(14) 0.2464(8) 0.7165(12) 0.079(5) Uani 1 1 d U . .
H36A H 0.3484 0.2387 0.6896 0.118 Uiso 1 1 calc R . .
H36B H 0.2661 0.2235 0.6950 0.118 Uiso 1 1 calc R . .
H36C H 0.3461 0.2347 0.7674 0.118 Uiso 1 1 calc R . .
C37 C 0.2960(11) 0.3125(7) 0.7127(9) 0.060(4) Uani 1 1 d U . .
C38 C 0.1050(12) 0.3853(8) 0.4744(9) 0.061(4) Uani 1 1 d U . .
H38A H 0.1198 0.4191 0.4523 0.091 Uiso 1 1 calc R . .
H38B H 0.0467 0.3848 0.4583 0.091 Uiso 1 1 calc R . .
H38C H 0.1221 0.3485 0.4596 0.091 Uiso 1 1 calc R . .
C39 C 0.1459(11) 0.3909(7) 0.5565(9) 0.055(4) Uani 1 1 d U . .
C41 C 0.4379(16) 0.2347(12) 0.9798(16) 0.117(9) Uani 1 1 d U . .
H41A H 0.4261 0.2019 1.0054 0.176 Uiso 1 1 calc R . .
H41B H 0.4727 0.2635 1.0152 0.176 Uiso 1 1 calc R . .
H41C H 0.4650 0.2195 0.9508 0.176 Uiso 1 1 calc R . .
C42 C 0.3599(15) 0.2648(8) 0.9299(11) 0.073(5) Uani 1 1 d U . .
C43 C 0.0999(14) 0.1530(9) 0.6733(12) 0.087(6) Uani 1 1 d U . .
H43A H 0.0683 0.1611 0.6215 0.131 Uiso 1 1 calc R . .
H43B H 0.0703 0.1257 0.6905 0.131 Uiso 1 1 calc R . .
H43C H 0.1512 0.1351 0.6804 0.131 Uiso 1 1 calc R . .
C44 C 0.1159(14) 0.2127(9) 0.7175(12) 0.079(5) Uani 1 1 d U . .
C45 C 0.0371(18) 0.2332(12) 0.9713(16) 0.117(8) Uani 1 1 d U . .
H45A H 0.0703 0.1986 0.9941 0.176 Uiso 1 1 calc R . .
H45B H -0.0172 0.2203 0.9389 0.176 Uiso 1 1 calc R . .
H45C H 0.0347 0.2591 1.0091 0.176 Uiso 1 1 calc R . .
C46 C 0.0734(14) 0.2666(9) 0.9282(12) 0.079(5) Uani 1 1 d U . .
C47 C 0.2949(13) 0.3545(9) 1.0867(10) 0.072(5) Uani 1 1 d U . .
H47A H 0.3533 0.3502 1.1056 0.109 Uiso 1 1 calc R . .
H47B H 0.2712 0.3166 1.0907 0.109 Uiso 1 1 calc R . .
H47C H 0.2821 0.3846 1.1150 0.109 Uiso 1 1 calc R . .
C48 C 0.2606(14) 0.3736(8) 1.0064(11) 0.068(5) Uani 1 1 d U . .
C49 C -0.0870(13) 0.4362(9) 0.4870(11) 0.076(5) Uani 1 1 d U . .
H49A H -0.1244 0.4695 0.4690 0.114 Uiso 1 1 calc R . .
H49B H -0.1143 0.3995 0.4639 0.114 Uiso 1 1 calc R . .
H49C H -0.0411 0.4428 0.4752 0.114 Uiso 1 1 calc R . .
C50 C -0.0579(12) 0.4312(8) 0.5681(9) 0.061(4) Uani 1 1 d U . .
C51 C -0.087(2) 0.2623(13) 0.7011(19) 0.137(11) Uani 1 1 d U . .
H51A H -0.1456 0.2592 0.6741 0.205 Uiso 1 1 calc R . .
H51B H -0.0701 0.2416 0.7477 0.205 Uiso 1 1 calc R . .
H51C H -0.0612 0.2443 0.6726 0.205 Uiso 1 1 calc R . .
C52 C -0.0634(13) 0.3272(8) 0.7147(10) 0.064(4) Uani 1 1 d U . .
C53 C 0.2210(13) 0.5832(8) 0.9066(11) 0.074(5) Uani 1 1 d U . .
H53A H 0.1744 0.5998 0.9117 0.111 Uiso 1 1 calc R . .
H53B H 0.2265 0.6020 0.8654 0.111 Uiso 1 1 calc R . .
H53C H 0.2695 0.5904 0.9512 0.111 Uiso 1 1 calc R . .
C54 C 0.2093(13) 0.5160(7) 0.8931(9) 0.059(4) Uani 1 1 d U . .
C55 C -0.093(2) 0.1332(16) 0.8131(19) 0.159(13) Uani 1 1 d DU . .
H55A H -0.0830 0.1741 0.8309 0.238 Uiso 1 1 calc R . .
H55B H -0.1509 0.1271 0.7858 0.238 Uiso 1 1 calc R . .
H55C H -0.0660 0.1259 0.7813 0.238 Uiso 1 1 calc R . .
C56 C -0.060(2) 0.0893(11) 0.8796(18) 0.161(14) Uani 1 1 d DU . .
H56A H -0.0007 0.0934 0.9071 0.193 Uiso 1 1 calc R . .
H56B H -0.0854 0.0961 0.9130 0.193 Uiso 1 1 calc R . .
C57 C -0.057(2) -0.0198(13) 0.8978(18) 0.161(13) Uani 1 1 d DU . .
H57A H -0.0837 -0.0169 0.9308 0.194 Uiso 1 1 calc R . .
H57B H 0.0022 -0.0196 0.9274 0.194 Uiso 1 1 calc R . .
C58 C -0.083(3) -0.0782(18) 0.850(3) 0.208(19) Uani 1 1 d DU . .
H58A H -0.0700 -0.1128 0.8823 0.313 Uiso 1 1 calc R . .
H58B H -0.0550 -0.0808 0.8188 0.313 Uiso 1 1 calc R . .
H58C H -0.1412 -0.0771 0.8203 0.313 Uiso 1 1 calc R . .
C59 C 0.304(3) 0.185(2) 0.345(3) 0.205(19) Uani 1 1 d U . .
H59A H 0.3094 0.1860 0.2991 0.307 Uiso 1 1 calc R . .
H59B H 0.2593 0.1590 0.3401 0.307 Uiso 1 1 calc R . .
H59C H 0.3540 0.1691 0.3834 0.307 Uiso 1 1 calc R . .
C60 C 0.207(2) 0.2400(16) 0.511(2) 0.157(13) Uani 1 1 d U . .
H60A H 0.2308 0.2793 0.5266 0.235 Uiso 1 1 calc R . .
H60B H 0.1837 0.2377 0.4578 0.235 Uiso 1 1 calc R . .
H60C H 0.2485 0.2096 0.5318 0.235 Uiso 1 1 calc R . .
C61 C 0.536(4) 0.297(3) 0.816(3) 0.27(3) Uani 1 1 d DU . .
H61A H 0.4941 0.3261 0.7887 0.398 Uiso 1 1 calc R . .
H61B H 0.5341 0.2640 0.7851 0.398 Uiso 1 1 calc R . .
H61C H 0.5885 0.3165 0.8344 0.398 Uiso 1 1 calc R . .
O28 O -0.170(3) 0.706(2) 0.745(3) 0.33(2) Uani 1 1 d DU . .
H28Z H -0.1559 0.7369 0.7295 0.497 Uiso 1 1 calc R . .
O25 O 0.521(4) 0.276(3) 0.879(3) 0.40(3) Uani 1 1 d DU . .
H25B H 0.4773 0.2582 0.8637 0.604 Uiso 1 1 calc R . .
O26 O 0.1434(12) 0.2303(8) 0.5364(12) 0.125(6) Uani 1 1 d U . .
H26A H 0.1550 0.2485 0.5755 0.188 Uiso 1 1 calc R . .
O27 O 0.291(2) 0.2406(18) 0.364(2) 0.244(16) Uani 1 1 d U . .
H27A H 0.2684 0.2385 0.3918 0.366 Uiso 1 1 calc R . .
C62 C -0.167(3) 0.718(2) 0.818(3) 0.22(2) Uani 1 1 d DU . .
H62A H -0.1126 0.7111 0.8548 0.334 Uiso 1 1 calc R . .
H62B H -0.2046 0.6918 0.8258 0.334 Uiso 1 1 calc R . .
H62C H -0.1821 0.7594 0.8201 0.334 Uiso 1 1 calc R . .
O29 O 0.1578(9) 0.2056(6) 0.7894(7) 0.085(4) Uani 1 1 d U . .
O30 O 0.0957(7) 0.2611(5) 0.6846(6) 0.058(3) Uani 1 1 d U . .
O31 O 0.1707(6) 0.3551(4) 0.8274(5) 0.044(2) Uani 1 1 d U . .
O32 O 0.436(4) 0.247(3) 0.585(4) 0.24(3) Uani 0.50 1 d PU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O31 2.219(10) . ?
Nd1 O14 2.276(12) . ?
Nd1 O12 2.283(11) . ?
Nd1 O16 2.299(14) . ?
Nd1 O3 2.301(10) . ?
Nd1 O22 2.406(9) . ?
Nd1 O19 2.468(11) . ?
Nd1 O4 2.603(12) . ?
Nd1 Zn2 3.413(3) . ?
Nd1 Zn1 3.437(2) . ?
Nd1 Nd2 3.5247(12) . ?
Nd1 Nd3 3.8421(14) . ?
Nd2 O30 2.232(11) . ?
Nd2 O17 2.260(12) . ?
Nd2 O31 2.292(8) . ?
Nd2 O6 2.322(11) . ?
Nd2 O21 2.336(11) . ?
Nd2 O19 2.374(12) . ?
Nd2 O22 2.421(11) . ?
Nd2 O8 2.471(11) . ?
Nd2 Zn2 3.484(2) . ?
Nd2 Nd3 3.5301(13) . ?
Nd3 O31 2.216(10) . ?
Nd3 O13 2.245(12) . ?
Nd3 O2 2.272(12) . ?
Nd3 O11 2.293(10) . ?
Nd3 O9 2.309(13) . ?
Nd3 O8 2.405(11) . ?
Nd3 O21 2.522(10) . ?
Nd3 O1 2.541(11) . ?
Nd3 Zn2 3.385(3) . ?
Nd3 Zn3 3.454(2) . ?
Zn1 O18 1.991(9) . ?
Zn1 O3 2.049(10) . ?
Zn1 O20 2.066(12) . ?
Zn1 N2 2.114(13) . ?
Zn1 O22 2.167(12) . ?
Zn1 O23 2.387(12) . ?
Zn2 O31 1.934(9) . ?
Zn2 O29 1.939(14) . ?
Zn2 O15 1.952(14) . ?
Zn2 O10 1.982(17) . ?
Zn3 O7 2.009(11) . ?
Zn3 O5 2.026(10) . ?
Zn3 N1 2.079(12) . ?
Zn3 O2 2.080(10) . ?
Zn3 O21 2.096(11) . ?
N1 C8 1.35(2) . ?
N1 C9 1.420(19) . ?
N2 C21 1.31(2) . ?
N2 C14 1.39(2) 3_566 ?
O1 C2 1.34(2) . ?
O1 C1 1.41(2) . ?
O2 C7 1.32(2) . ?
O3 C27 1.32(2) . ?
O4 C26 1.40(2) . ?
O4 C28 1.44(2) . ?
O5 C39 1.247(18) . ?
O6 C39 1.278(19) . ?
O7 C37 1.25(2) . ?
O8 C37 1.31(2) . ?
O9 C42 1.22(2) . ?
O10 C42 1.19(2) . ?
O11 C48 1.24(2) . ?
O12 C48 1.29(2) . ?
O13 C54 1.26(2) . ?
O14 C54 1.23(2) . ?
O15 C46 1.25(2) . ?
O16 C46 1.27(2) . ?
O17 C50 1.29(2) . ?
O18 C50 1.23(2) . ?
O19 C52 1.27(2) . ?
O20 C52 1.23(2) . ?
O21 C34 1.385(18) . ?
O22 C35 1.420(19) . ?
O23 C30 1.32(2) . ?
O23 C29 1.44(3) . ?
O24 C56 1.453(10) . ?
O24 C57 1.464(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.40(2) . ?
C2 C3 1.44(3) . ?
C3 C4 1.36(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.39(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.43(2) . ?
C6 C8 1.43(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.32(2) . ?
C9 C18 1.42(2) . ?
C10 C11 1.45(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.37(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.41(2) . ?
C12 H12A 0.9300 . ?
C13 C18 1.44(2) . ?
C13 C14 1.45(2) . ?
C14 C15 1.39(2) . ?
C14 N2 1.39(2) 3_566 ?
C15 C16 1.35(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.41(2) . ?
C17 H17A 0.9300 . ?
C21 C22 1.44(2) . ?
C21 H21A 0.9300 . ?
C22 C27 1.35(2) . ?
C22 C23 1.43(2) . ?
C23 C24 1.35(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.40(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.38(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.42(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.37(2) . ?
C30 C35 1.42(2) . ?
C31 C32 1.36(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.40(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.43(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.35(2) . ?
C36 C37 1.50(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C39 1.48(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 C42 1.49(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 C44 1.55(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O30 1.23(2) . ?
C44 O29 1.31(2) . ?
C45 C46 1.48(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 C48 1.51(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 C50 1.47(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.49(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 C54 1.51(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 C56 1.544(10) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.551(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O27 1.34(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O26 1.45(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 O25 1.452(11) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O28 C62 1.451(11) . ?
O28 H28Z 0.8200 . ?
O25 H25B 0.8200 . ?
O26 H26A 0.8200 . ?
O27 H27A 0.8200 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Nd1 O14 97.6(4) . . ?
O31 Nd1 O12 81.0(4) . . ?
O14 Nd1 O12 78.9(4) . . ?
O31 Nd1 O16 95.8(4) . . ?
O14 Nd1 O16 149.2(4) . . ?
O12 Nd1 O16 76.0(5) . . ?
O31 Nd1 O3 142.7(3) . . ?
O14 Nd1 O3 90.4(4) . . ?
O12 Nd1 O3 136.3(4) . . ?
O16 Nd1 O3 95.5(4) . . ?
O31 Nd1 O22 76.4(3) . . ?
O14 Nd1 O22 75.5(4) . . ?
O12 Nd1 O22 142.9(4) . . ?
O16 Nd1 O22 134.8(4) . . ?
O3 Nd1 O22 70.5(4) . . ?
O31 Nd1 O19 68.0(4) . . ?
O14 Nd1 O19 139.4(4) . . ?
O12 Nd1 O19 131.5(4) . . ?
O16 Nd1 O19 71.4(4) . . ?
O3 Nd1 O19 82.3(4) . . ?
O22 Nd1 O19 64.4(3) . . ?
O31 Nd1 O4 153.3(3) . . ?
O14 Nd1 O4 87.7(4) . . ?
O12 Nd1 O4 74.4(4) . . ?
O16 Nd1 O4 68.6(4) . . ?
O3 Nd1 O4 62.9(3) . . ?
O22 Nd1 O4 130.1(4) . . ?
O19 Nd1 O4 122.6(4) . . ?
O31 Nd1 Zn2 32.1(2) . . ?
O14 Nd1 Zn2 121.5(3) . . ?
O12 Nd1 Zn2 68.6(3) . . ?
O16 Nd1 Zn2 64.4(3) . . ?
O3 Nd1 Zn2 145.6(3) . . ?
O22 Nd1 Zn2 103.1(3) . . ?
O19 Nd1 Zn2 65.3(3) . . ?
O4 Nd1 Zn2 125.3(3) . . ?
O31 Nd1 Zn1 107.6(2) . . ?
O14 Nd1 Zn1 93.5(3) . . ?
O12 Nd1 Zn1 169.5(3) . . ?
O16 Nd1 Zn1 108.5(3) . . ?
O3 Nd1 Zn1 35.3(2) . . ?
O22 Nd1 Zn1 38.7(3) . . ?
O19 Nd1 Zn1 58.7(2) . . ?
O4 Nd1 Zn1 98.2(2) . . ?
Zn2 Nd1 Zn1 121.89(6) . . ?
O31 Nd1 Nd2 39.4(2) . . ?
O14 Nd1 Nd2 102.6(3) . . ?
O12 Nd1 Nd2 120.3(3) . . ?
O16 Nd1 Nd2 105.3(3) . . ?
O3 Nd1 Nd2 103.3(2) . . ?
O22 Nd1 Nd2 43.3(3) . . ?
O19 Nd1 Nd2 42.2(3) . . ?
O4 Nd1 Nd2 163.2(3) . . ?
Zn2 Nd1 Nd2 60.25(4) . . ?
Zn1 Nd1 Nd2 68.31(4) . . ?
O31 Nd1 Nd3 29.9(2) . . ?
O14 Nd1 Nd3 68.5(3) . . ?
O12 Nd1 Nd3 69.6(3) . . ?
O16 Nd1 Nd3 117.7(3) . . ?
O3 Nd1 Nd3 144.2(3) . . ?
O22 Nd1 Nd3 76.2(3) . . ?
O19 Nd1 Nd3 95.1(3) . . ?
O4 Nd1 Nd3 139.7(3) . . ?
Zn2 Nd1 Nd3 55.25(5) . . ?
Zn1 Nd1 Nd3 114.67(5) . . ?
Nd2 Nd1 Nd3 57.07(2) . . ?
O30 Nd2 O17 97.9(4) . . ?
O30 Nd2 O31 94.1(4) . . ?
O17 Nd2 O31 144.3(4) . . ?
O30 Nd2 O6 79.4(4) . . ?
O17 Nd2 O6 74.4(4) . . ?
O31 Nd2 O6 141.1(4) . . ?
O30 Nd2 O21 143.7(4) . . ?
O17 Nd2 O21 109.3(4) . . ?
O31 Nd2 O21 77.9(3) . . ?
O6 Nd2 O21 85.0(4) . . ?
O30 Nd2 O19 77.8(4) . . ?
O17 Nd2 O19 81.3(4) . . ?
O31 Nd2 O19 68.6(4) . . ?
O6 Nd2 O19 143.8(4) . . ?
O21 Nd2 O19 128.8(4) . . ?
O30 Nd2 O22 143.4(4) . . ?
O17 Nd2 O22 75.6(4) . . ?
O31 Nd2 O22 74.7(3) . . ?
O6 Nd2 O22 130.6(4) . . ?
O21 Nd2 O22 69.1(4) . . ?
O19 Nd2 O22 65.6(4) . . ?
O30 Nd2 O8 79.5(4) . . ?
O17 Nd2 O8 148.2(4) . . ?
O31 Nd2 O8 67.2(4) . . ?
O6 Nd2 O8 73.9(4) . . ?
O21 Nd2 O8 64.7(4) . . ?
O19 Nd2 O8 128.0(4) . . ?
O22 Nd2 O8 124.5(4) . . ?
O30 Nd2 Zn2 62.9(3) . . ?
O17 Nd2 Zn2 143.2(3) . . ?
O31 Nd2 Zn2 31.3(2) . . ?
O6 Nd2 Zn2 126.3(3) . . ?
O21 Nd2 Zn2 103.1(2) . . ?
O19 Nd2 Zn2 64.7(3) . . ?
O22 Nd2 Zn2 100.8(2) . . ?
O8 Nd2 Zn2 63.3(3) . . ?
O30 Nd2 Nd1 109.5(3) . . ?
O17 Nd2 Nd1 106.6(3) . . ?
O31 Nd2 Nd1 37.9(3) . . ?
O6 Nd2 Nd1 170.6(3) . . ?
O21 Nd2 Nd1 85.9(2) . . ?
O19 Nd2 Nd1 44.3(3) . . ?
O22 Nd2 Nd1 42.9(2) . . ?
O8 Nd2 Nd1 104.1(2) . . ?
Zn2 Nd2 Nd1 58.29(4) . . ?
O30 Nd2 Nd3 109.9(3) . . ?
O17 Nd2 Nd3 152.2(3) . . ?
O31 Nd2 Nd3 37.7(2) . . ?
O6 Nd2 Nd3 108.6(3) . . ?
O21 Nd2 Nd3 45.5(2) . . ?
O19 Nd2 Nd3 105.4(3) . . ?
O22 Nd2 Nd3 82.6(2) . . ?
O8 Nd2 Nd3 42.9(2) . . ?
Zn2 Nd2 Nd3 57.72(4) . . ?
Nd1 Nd2 Nd3 66.00(3) . . ?
O31 Nd3 O13 98.1(4) . . ?
O31 Nd3 O2 138.9(3) . . ?
O13 Nd3 O2 89.1(4) . . ?
O31 Nd3 O11 82.1(3) . . ?
O13 Nd3 O11 77.0(4) . . ?
O2 Nd3 O11 138.7(4) . . ?
O31 Nd3 O9 96.5(4) . . ?
O13 Nd3 O9 146.4(4) . . ?
O2 Nd3 O9 99.4(4) . . ?
O11 Nd3 O9 75.3(4) . . ?
O31 Nd3 O8 69.6(4) . . ?
O13 Nd3 O8 140.2(4) . . ?
O2 Nd3 O8 79.1(4) . . ?
O11 Nd3 O8 134.4(4) . . ?
O9 Nd3 O8 73.3(4) . . ?
O31 Nd3 O21 75.5(3) . . ?
O13 Nd3 O21 77.4(4) . . ?
O2 Nd3 O21 66.7(4) . . ?
O11 Nd3 O21 142.9(4) . . ?
O9 Nd3 O21 135.7(4) . . ?
O8 Nd3 O21 62.9(3) . . ?
O31 Nd3 O1 157.2(3) . . ?
O13 Nd3 O1 83.6(4) . . ?
O2 Nd3 O1 63.7(4) . . ?
O11 Nd3 O1 76.1(4) . . ?
O9 Nd3 O1 71.6(4) . . ?
O8 Nd3 O1 122.5(4) . . ?
O21 Nd3 O1 126.7(4) . . ?
O31 Nd3 Zn2 32.7(2) . . ?
O13 Nd3 Zn2 123.0(3) . . ?
O2 Nd3 Zn2 143.9(3) . . ?
O11 Nd3 Zn2 71.2(3) . . ?
O9 Nd3 Zn2 64.1(4) . . ?
O8 Nd3 Zn2 65.6(3) . . ?
O21 Nd3 Zn2 101.7(3) . . ?
O1 Nd3 Zn2 129.9(3) . . ?
O31 Nd3 Zn3 103.3(2) . . ?
O13 Nd3 Zn3 97.2(3) . . ?
O2 Nd3 Zn3 35.6(3) . . ?
O11 Nd3 Zn3 172.7(3) . . ?
O9 Nd3 Zn3 108.5(3) . . ?
O8 Nd3 Zn3 52.9(3) . . ?
O21 Nd3 Zn3 37.1(2) . . ?
O1 Nd3 Zn3 99.0(3) . . ?
Zn2 Nd3 Zn3 116.00(6) . . ?
O31 Nd3 Nd2 39.2(2) . . ?
O13 Nd3 Nd2 102.2(3) . . ?
O2 Nd3 Nd2 99.7(3) . . ?
O11 Nd3 Nd2 121.1(3) . . ?
O9 Nd3 Nd2 108.2(3) . . ?
O8 Nd3 Nd2 44.4(3) . . ?
O21 Nd3 Nd2 41.4(2) . . ?
O1 Nd3 Nd2 162.5(3) . . ?
Zn2 Nd3 Nd2 60.45(4) . . ?
Zn3 Nd3 Nd2 64.11(4) . . ?
O31 Nd3 Nd1 30.0(2) . . ?
O13 Nd3 Nd1 69.0(3) . . ?
O2 Nd3 Nd1 140.8(3) . . ?
O11 Nd3 Nd1 69.2(3) . . ?
O9 Nd3 Nd1 117.0(4) . . ?
O8 Nd3 Nd1 97.0(3) . . ?
O21 Nd3 Nd1 76.8(2) . . ?
O1 Nd3 Nd1 139.5(3) . . ?
Zn2 Nd3 Nd1 55.93(5) . . ?
Zn3 Nd3 Nd1 113.15(5) . . ?
Nd2 Nd3 Nd1 56.93(2) . . ?
O18 Zn1 O3 169.2(5) . . ?
O18 Zn1 O20 99.3(4) . . ?
O3 Zn1 O20 86.9(4) . . ?
O18 Zn1 N2 96.2(5) . . ?
O3 Zn1 N2 92.0(5) . . ?
O20 Zn1 N2 94.7(5) . . ?
O18 Zn1 O22 89.7(4) . . ?
O3 Zn1 O22 80.2(4) . . ?
O20 Zn1 O22 103.7(4) . . ?
N2 Zn1 O22 159.6(5) . . ?
O18 Zn1 O23 85.4(4) . . ?
O3 Zn1 O23 87.9(4) . . ?
O20 Zn1 O23 174.3(4) . . ?
N2 Zn1 O23 88.1(5) . . ?
O22 Zn1 O23 72.9(4) . . ?
O18 Zn1 Nd1 131.3(3) . . ?
O3 Zn1 Nd1 40.4(3) . . ?
O20 Zn1 Nd1 82.4(3) . . ?
N2 Zn1 Nd1 132.4(3) . . ?
O22 Zn1 Nd1 44.0(3) . . ?
O23 Zn1 Nd1 92.0(3) . . ?
O31 Zn2 O29 121.5(5) . . ?
O31 Zn2 O15 119.6(5) . . ?
O29 Zn2 O15 100.0(7) . . ?
O31 Zn2 O10 117.7(6) . . ?
O29 Zn2 O10 96.8(6) . . ?
O15 Zn2 O10 95.9(8) . . ?
O31 Zn2 Nd3 38.2(3) . . ?
O29 Zn2 Nd3 124.4(5) . . ?
O15 Zn2 Nd3 135.5(5) . . ?
O10 Zn2 Nd3 80.2(5) . . ?
O31 Zn2 Nd1 37.5(3) . . ?
O29 Zn2 Nd1 131.7(4) . . ?
O15 Zn2 Nd1 82.3(4) . . ?
O10 Zn2 Nd1 131.1(5) . . ?
Nd3 Zn2 Nd1 68.82(5) . . ?
O31 Zn2 Nd2 38.0(3) . . ?
O29 Zn2 Nd2 83.7(4) . . ?
O15 Zn2 Nd2 131.1(5) . . ?
O10 Zn2 Nd2 132.4(5) . . ?
Nd3 Zn2 Nd2 61.83(4) . . ?
Nd1 Zn2 Nd2 61.46(4) . . ?
O7 Zn3 O5 97.4(4) . . ?
O7 Zn3 N1 105.8(5) . . ?
O5 Zn3 N1 95.3(5) . . ?
O7 Zn3 O2 90.5(4) . . ?
O5 Zn3 O2 168.4(5) . . ?
N1 Zn3 O2 90.7(5) . . ?
O7 Zn3 O21 114.1(5) . . ?
O5 Zn3 O21 90.4(4) . . ?
N1 Zn3 O21 138.5(5) . . ?
O2 Zn3 O21 78.5(4) . . ?
O7 Zn3 Nd3 86.4(3) . . ?
O5 Zn3 Nd3 132.3(3) . . ?
N1 Zn3 Nd3 129.5(3) . . ?
O2 Zn3 Nd3 39.5(3) . . ?
O21 Zn3 Nd3 46.5(3) . . ?
C8 N1 C9 114.5(13) . . ?
C8 N1 Zn3 123.4(10) . . ?
C9 N1 Zn3 121.2(10) . . ?
C21 N2 C14 116.6(14) . 3_566 ?
C21 N2 Zn1 121.8(12) . . ?
C14 N2 Zn1 120.9(10) 3_566 . ?
C2 O1 C1 115.4(15) . . ?
C2 O1 Nd3 117.1(10) . . ?
C1 O1 Nd3 125.4(11) . . ?
C7 O2 Zn3 127.1(10) . . ?
C7 O2 Nd3 127.7(9) . . ?
Zn3 O2 Nd3 105.0(5) . . ?
C27 O3 Zn1 125.3(10) . . ?
C27 O3 Nd1 129.5(10) . . ?
Zn1 O3 Nd1 104.3(4) . . ?
C26 O4 C28 115.8(14) . . ?
C26 O4 Nd1 116.6(8) . . ?
C28 O4 Nd1 123.9(11) . . ?
C39 O5 Zn3 120.4(10) . . ?
C39 O6 Nd2 128.7(10) . . ?
C37 O7 Zn3 111.9(11) . . ?
C37 O8 Nd3 130.4(11) . . ?
C37 O8 Nd2 130.2(10) . . ?
Nd3 O8 Nd2 92.7(4) . . ?
C42 O9 Nd3 132.1(15) . . ?
C42 O10 Zn2 127.6(14) . . ?
C48 O11 Nd3 138.6(12) . . ?
C48 O12 Nd1 137.7(11) . . ?
C54 O13 Nd3 138.5(11) . . ?
C54 O14 Nd1 138.4(11) . . ?
C46 O15 Zn2 125.3(14) . . ?
C46 O16 Nd1 132.3(13) . . ?
C50 O17 Nd2 146.3(10) . . ?
C50 O18 Zn1 123.6(11) . . ?
C52 O19 Nd2 127.3(10) . . ?
C52 O19 Nd1 127.8(10) . . ?
Nd2 O19 Nd1 93.4(4) . . ?
C52 O20 Zn1 118.8(12) . . ?
C34 O21 Zn3 114.8(9) . . ?
C34 O21 Nd2 112.2(9) . . ?
Zn3 O21 Nd2 113.4(4) . . ?
C34 O21 Nd3 124.6(8) . . ?
Zn3 O21 Nd3 96.4(4) . . ?
Nd2 O21 Nd3 93.1(4) . . ?
C35 O22 Zn1 110.1(10) . . ?
C35 O22 Nd1 129.6(9) . . ?
Zn1 O22 Nd1 97.3(4) . . ?
C35 O22 Nd2 109.0(9) . . ?
Zn1 O22 Nd2 116.8(4) . . ?
Nd1 O22 Nd2 93.8(4) . . ?
C30 O23 C29 117.0(18) . . ?
C30 O23 Zn1 110.4(10) . . ?
C29 O23 Zn1 129.4(17) . . ?
C56 O24 C57 113(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 115.2(16) . . ?
O1 C2 C3 124.6(16) . . ?
C7 C2 C3 120.2(17) . . ?
C4 C3 C2 118.0(18) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C3 C4 C5 122(2) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 H4A 118.9 . . ?
C6 C5 C4 121(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 118.1(16) . . ?
C5 C6 C8 115.8(17) . . ?
C7 C6 C8 125.9(16) . . ?
O2 C7 C2 116.2(16) . . ?
O2 C7 C6 123.7(14) . . ?
C2 C7 C6 120.0(17) . . ?
N1 C8 C6 127.4(15) . . ?
N1 C8 H8A 116.3 . . ?
C6 C8 H8A 116.3 . . ?
C10 C9 C18 121.5(15) . . ?
C10 C9 N1 120.6(14) . . ?
C18 C9 N1 117.6(14) . . ?
C9 C10 C11 120.9(15) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 118.5(14) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C11 C12 C13 121.7(15) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C18 118.3(14) . . ?
C12 C13 C14 121.8(14) . . ?
C18 C13 C14 120.0(14) . . ?
C15 C14 N2 122.6(15) . 3_566 ?
C15 C14 C13 117.7(14) . . ?
N2 C14 C13 119.7(14) 3_566 . ?
C16 C15 C14 121.7(15) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 121.9(16) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
C16 C17 C18 121.7(15) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C9 124.5(15) . . ?
C17 C18 C13 116.6(14) . . ?
C9 C18 C13 118.8(14) . . ?
N2 C21 C22 126.1(17) . . ?
N2 C21 H21A 117.0 . . ?
C22 C21 H21A 117.0 . . ?
C27 C22 C23 118.0(16) . . ?
C27 C22 C21 129.1(17) . . ?
C23 C22 C21 112.9(16) . . ?
C24 C23 C22 121.8(18) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 123(2) . . ?
C23 C24 H24A 118.6 . . ?
C25 C24 H24A 118.6 . . ?
C26 C25 C24 113.6(18) . . ?
C26 C25 H25A 123.2 . . ?
C24 C25 H25A 123.2 . . ?
C25 C26 O4 121.0(16) . . ?
C25 C26 C27 125.4(19) . . ?
O4 C26 C27 113.5(15) . . ?
O3 C27 C22 125.2(15) . . ?
O3 C27 C26 116.6(16) . . ?
C22 C27 C26 118.2(17) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O23 C29 H29A 109.5 . . ?
O23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O23 C30 C31 126.3(16) . . ?
O23 C30 C35 114.1(16) . . ?
C31 C30 C35 119.6(17) . . ?
C32 C31 C30 120.9(16) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C31 C32 C33 122.1(17) . . ?
C31 C32 H32A 119.0 . . ?
C33 C32 H32A 119.0 . . ?
C32 C33 C34 115.9(18) . . ?
C32 C33 H33A 122.1 . . ?
C34 C33 H33A 122.1 . . ?
C35 C34 O21 118.9(14) . . ?
C35 C34 C33 122.3(15) . . ?
O21 C34 C33 118.8(15) . . ?
C34 C35 C30 119.2(16) . . ?
C34 C35 O22 118.7(14) . . ?
C30 C35 O22 122.1(16) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 O8 120.8(15) . . ?
O7 C37 C36 121.2(17) . . ?
O8 C37 C36 117.8(16) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 O6 124.6(15) . . ?
O5 C39 C38 115.5(14) . . ?
O6 C39 C38 119.8(15) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C42 O9 126(2) . . ?
O10 C42 C41 119(2) . . ?
O9 C42 C41 116(2) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O30 C44 O29 126.1(18) . . ?
O30 C44 C43 120.1(18) . . ?
O29 C44 C43 113.6(17) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O15 C46 O16 126.3(18) . . ?
O15 C46 C45 117(2) . . ?
O16 C46 C45 117(2) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O11 C48 O12 124.1(17) . . ?
O11 C48 C47 122(2) . . ?
O12 C48 C47 114.0(18) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O18 C50 O17 122.6(15) . . ?
O18 C50 C49 118.8(16) . . ?
O17 C50 C49 118.6(16) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O20 C52 O19 122.8(16) . . ?
O20 C52 C51 122(2) . . ?
O19 C52 C51 115(2) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O14 C54 O13 124.8(16) . . ?
O14 C54 C53 119.2(18) . . ?
O13 C54 C53 116.0(17) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 C55 103(2) . . ?
O24 C56 H56A 111.1 . . ?
C55 C56 H56A 111.1 . . ?
O24 C56 H56B 111.1 . . ?
C55 C56 H56B 111.1 . . ?
H56A C56 H56B 109.1 . . ?
O24 C57 C58 106(3) . . ?
O24 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O24 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O27 C59 H59A 109.5 . . ?
O27 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O27 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O26 C60 H60A 109.5 . . ?
O26 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O26 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 H61A 109.5 . . ?
O25 C61 H61B 109.4 . . ?
H61A C61 H61B 109.5 . . ?
O25 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 O28 H28Z 109.5 . . ?
C61 O25 H25B 109.5 . . ?
C60 O26 H26A 109.5 . . ?
C59 O27 H27A 109.5 . . ?
O28 C62 H62A 109.5 . . ?
O28 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O28 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 O29 Zn2 123.2(13) . . ?
C44 O30 Nd2 143.2(12) . . ?
Zn2 O31 Nd3 109.1(5) . . ?
Zn2 O31 Nd1 110.4(4) . . ?
Nd3 O31 Nd1 120.1(4) . . ?
Zn2 O31 Nd2 110.8(4) . . ?
Nd3 O31 Nd2 103.1(4) . . ?
Nd1 O31 Nd2 102.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.203
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-3
_database_code_depnum_ccdc_archive 'CCDC 1842951'
_audit_update_record             
;
2018-05-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cluster-3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H110 N4 O57.50 Sm6 Zn6'
_chemical_formula_weight         3618.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.465(7)
_cell_length_b                   22.557(8)
_cell_length_c                   20.143(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.879(6)
_cell_angle_gamma                90.00
_cell_volume                     7549(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    6723
_cell_measurement_theta_min      1.3091
_cell_measurement_theta_max      27.5108

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            50077
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_sigmaI/netI    0.1510
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12887
_reflns_number_gt                5783
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.

 Hydrogen atoms of water molecules were not added.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12887
_refine_ls_number_parameters     829
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.3509
_refine_ls_wR_factor_gt          0.2647
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.09345(7) 0.40193(5) 0.86468(5) 0.0601(4) Uani 1 1 d U . .
Sm2 Sm 0.11183(6) 0.36054(4) 0.69809(5) 0.0515(3) Uani 1 1 d U . .
Sm3 Sm 0.29898(6) 0.40050(5) 0.85608(5) 0.0591(4) Uani 1 1 d U . .
Zn1 Zn -0.06663(14) 0.45376(12) 0.70420(12) 0.0650(7) Uani 1 1 d U . .
Zn2 Zn 0.19696(15) 0.27169(11) 0.85905(12) 0.0674(7) Uani 1 1 d U . .
Zn3 Zn 0.28556(14) 0.43791(10) 0.68276(12) 0.0594(6) Uani 1 1 d U . .
N1 N 0.3574(9) 0.4946(7) 0.6554(8) 0.057(4) Uani 1 1 d U . .
N2 N -0.1800(9) 0.4897(7) 0.6842(9) 0.060(4) Uani 1 1 d U . .
O1 O 0.4460(9) 0.4297(7) 0.9294(8) 0.082(4) Uani 1 1 d U . .
O2 O 0.3676(8) 0.4457(6) 0.7926(7) 0.068(4) Uani 1 1 d U . .
O3 O -0.0343(8) 0.4484(6) 0.8154(6) 0.062(3) Uani 1 1 d U . .
O4 O 0.0254(8) 0.4267(6) 0.9525(7) 0.069(4) Uani 1 1 d U . .
O5 O 0.1952(8) 0.4394(6) 0.5817(7) 0.062(3) Uani 1 1 d U . .
O6 O 0.1399(8) 0.3563(6) 0.5944(7) 0.065(3) Uani 1 1 d U . .
O7 O 0.3231(8) 0.3545(6) 0.6775(8) 0.064(3) Uani 1 1 d U . .
O8 O 0.2573(7) 0.3342(6) 0.7427(7) 0.060(3) Uani 1 1 d U . .
O9 O 0.3719(9) 0.3114(8) 0.8968(9) 0.085(4) Uani 1 1 d U . .
O10 O 0.3099(10) 0.2447(7) 0.9204(10) 0.096(5) Uani 1 1 d U . .
O11 O 0.3169(9) 0.3846(7) 0.9785(8) 0.082(4) Uani 1 1 d U . .
O12 O 0.2016(9) 0.3863(7) 0.9816(8) 0.078(4) Uani 1 1 d U . .
O13 O 0.2696(14) 0.4936(9) 0.8871(10) 0.120(6) Uani 1 1 d U . .
O14 O 0.1521(12) 0.4978(8) 0.8973(10) 0.114(6) Uani 1 1 d U . .
O15 O 0.1566(13) 0.2476(9) 0.9266(12) 0.126(6) Uani 1 1 d U . .
O16 O 0.0612(10) 0.3126(7) 0.9068(9) 0.085(4) Uani 1 1 d U . .
O17 O -0.0112(9) 0.3828(7) 0.6002(8) 0.081(4) Uani 1 1 d U . .
O18 O -0.0775(8) 0.4659(6) 0.6031(7) 0.067(4) Uani 1 1 d U . .
O19 O 0.0213(8) 0.3357(6) 0.7529(7) 0.061(3) Uani 1 1 d U . .
O20 O -0.1035(9) 0.3663(7) 0.6983(8) 0.078(4) Uani 1 1 d U . .
O21 O 0.2031(7) 0.4462(5) 0.7308(6) 0.055(3) Uani 1 1 d U . .
O22 O 0.0647(7) 0.4492(5) 0.7444(6) 0.056(3) Uani 1 1 d U . .
O23 O -0.0142(9) 0.5499(6) 0.7255(8) 0.077(4) Uani 1 1 d U . .
C1 C 0.4992(14) 0.4054(10) 1.0053(12) 0.081(6) Uani 1 1 d U . .
H1A H 0.5372 0.4351 1.0338 0.121 Uiso 1 1 calc R . .
H1B H 0.5275 0.3711 1.0007 0.121 Uiso 1 1 calc R . .
H1C H 0.4665 0.3944 1.0296 0.121 Uiso 1 1 calc R . .
C2 C 0.4915(14) 0.4584(10) 0.8972(12) 0.073(6) Uani 1 1 d U . .
C3 C 0.5734(17) 0.4753(12) 0.9327(17) 0.106(8) Uani 1 1 d U . .
H3A H 0.6042 0.4695 0.9831 0.127 Uiso 1 1 calc R . .
C4 C 0.6053(15) 0.5007(11) 0.8896(15) 0.090(7) Uani 1 1 d U . .
H4A H 0.6592 0.5116 0.9093 0.108 Uiso 1 1 calc R . .
C5 C 0.5536(17) 0.5098(12) 0.8141(17) 0.109(9) Uani 1 1 d U . .
H5A H 0.5758 0.5284 0.7861 0.131 Uiso 1 1 calc R . .
C6 C 0.4760(12) 0.4945(10) 0.7788(12) 0.069(5) Uani 1 1 d U . .
C7 C 0.4419(15) 0.4665(11) 0.8184(13) 0.080(6) Uani 1 1 d U . .
C8 C 0.4321(12) 0.5094(9) 0.7002(12) 0.068(5) Uani 1 1 d U . .
H8A H 0.4598 0.5317 0.6799 0.082 Uiso 1 1 calc R . .
C9 C 0.3284(11) 0.5239(9) 0.5878(10) 0.057(5) Uani 1 1 d U . .
C10 C 0.3148(13) 0.5826(9) 0.5808(12) 0.070(6) Uani 1 1 d U . .
H10A H 0.3300 0.6040 0.6242 0.084 Uiso 1 1 calc R . .
C11 C 0.2801(13) 0.6149(10) 0.5150(12) 0.075(6) Uani 1 1 d U . .
H11A H 0.2771 0.6561 0.5145 0.090 Uiso 1 1 calc R . .
C12 C 0.2502(11) 0.5816(8) 0.4502(11) 0.055(5) Uani 1 1 d U . .
H12A H 0.2228 0.6007 0.4051 0.065 Uiso 1 1 calc R . .
C13 C 0.2609(11) 0.5175(8) 0.4516(10) 0.054(5) Uani 1 1 d U . .
C14 C 0.2311(12) 0.4831(9) 0.3867(11) 0.063(5) Uani 1 1 d U . .
C15 C 0.2453(13) 0.4237(10) 0.3889(12) 0.073(6) Uani 1 1 d U . .
H15A H 0.2233 0.4006 0.3464 0.088 Uiso 1 1 calc R . .
C16 C 0.2934(13) 0.3992(9) 0.4562(12) 0.070(6) Uani 1 1 d U . .
H16A H 0.3098 0.3601 0.4572 0.084 Uiso 1 1 calc R . .
C17 C 0.3198(13) 0.4296(9) 0.5245(13) 0.071(6) Uani 1 1 d U . .
H17A H 0.3480 0.4106 0.5695 0.085 Uiso 1 1 calc R . .
C18 C 0.3013(10) 0.4888(8) 0.5202(9) 0.048(4) Uani 1 1 d U . .
C21 C -0.2015(12) 0.4944(9) 0.7359(11) 0.067(5) Uani 1 1 d U . .
H21A H -0.2521 0.5112 0.7211 0.080 Uiso 1 1 calc R . .
C22 C -0.1647(13) 0.4794(10) 0.8092(12) 0.070(6) Uani 1 1 d U . .
C23 C -0.2051(14) 0.4862(11) 0.8526(12) 0.083(6) Uani 1 1 d U . .
H23A H -0.2552 0.5046 0.8319 0.099 Uiso 1 1 calc R . .
C24 C -0.1741(18) 0.4662(13) 0.9289(16) 0.112(9) Uani 1 1 d U . .
H24A H -0.2066 0.4665 0.9534 0.134 Uiso 1 1 calc R . .
C25 C -0.0933(14) 0.4462(10) 0.9648(13) 0.082(6) Uani 1 1 d U . .
H25A H -0.0696 0.4373 1.0149 0.098 Uiso 1 1 calc R . .
C26 C -0.0522(11) 0.4407(9) 0.9245(10) 0.058(5) Uani 1 1 d U . .
C27 C -0.0829(11) 0.4554(8) 0.8462(10) 0.056(5) Uani 1 1 d U . .
C28 C 0.0485(19) 0.4011(13) 1.0257(17) 0.119(10) Uani 1 1 d U . .
H28A H 0.0416 0.4302 1.0572 0.179 Uiso 1 1 calc R . .
H28B H 0.1039 0.3890 1.0462 0.179 Uiso 1 1 calc R . .
H28C H 0.0152 0.3673 1.0217 0.179 Uiso 1 1 calc R . .
C29 C -0.028(2) 0.5905(14) 0.7701(19) 0.140(12) Uani 1 1 d U . .
H29A H 0.0221 0.6061 0.8058 0.209 Uiso 1 1 calc R . .
H29B H -0.0557 0.5713 0.7951 0.209 Uiso 1 1 calc R . .
H29C H -0.0610 0.6223 0.7404 0.209 Uiso 1 1 calc R . .
C30 C 0.0532(12) 0.5510(9) 0.7206(11) 0.062(5) Uani 1 1 d U . .
C31 C 0.0854(14) 0.6039(9) 0.7051(12) 0.071(6) Uani 1 1 d U . .
H31A H 0.0560 0.6388 0.6971 0.085 Uiso 1 1 calc R . .
C32 C 0.1597(14) 0.6055(10) 0.7015(13) 0.080(6) Uani 1 1 d U . .
H32A H 0.1820 0.6410 0.6959 0.096 Uiso 1 1 calc R . .
C33 C 0.1992(13) 0.5504(8) 0.7067(11) 0.064(5) Uani 1 1 d U . .
H33A H 0.2457 0.5484 0.6996 0.076 Uiso 1 1 calc R . .
C34 C 0.1669(11) 0.4991(8) 0.7227(9) 0.050(4) Uani 1 1 d U . .
C35 C 0.0955(11) 0.5003(8) 0.7292(9) 0.049(4) Uani 1 1 d U . .
C36 C 0.3151(19) 0.2527(13) 0.7061(18) 0.124(10) Uani 1 1 d U . .
H36A H 0.3468 0.2471 0.6794 0.187 Uiso 1 1 calc R . .
H36B H 0.2656 0.2311 0.6822 0.187 Uiso 1 1 calc R . .
H36C H 0.3445 0.2385 0.7557 0.187 Uiso 1 1 calc R . .
C37 C 0.2972(13) 0.3176(9) 0.7076(13) 0.069(6) Uani 1 1 d U . .
C38 C 0.1051(13) 0.3922(10) 0.4745(11) 0.072(6) Uani 1 1 d U . .
H38A H 0.1187 0.4249 0.4515 0.108 Uiso 1 1 calc R . .
H38B H 0.0484 0.3928 0.4607 0.108 Uiso 1 1 calc R . .
H38C H 0.1191 0.3557 0.4587 0.108 Uiso 1 1 calc R . .
C39 C 0.1502(12) 0.3975(9) 0.5560(11) 0.062(5) Uani 1 1 d U . .
C41 C 0.4392(16) 0.2312(13) 0.9716(17) 0.138(11) Uani 1 1 d DU . .
H41A H 0.4224 0.2004 0.9947 0.207 Uiso 1 1 calc R . .
H41B H 0.4790 0.2555 1.0088 0.207 Uiso 1 1 calc R . .
H41C H 0.4619 0.2138 0.9414 0.207 Uiso 1 1 calc R . .
C42 C 0.3683(14) 0.2685(11) 0.9246(13) 0.081(7) Uani 1 1 d DU . .
C43 C 0.0921(19) 0.1529(13) 0.6800(17) 0.131(11) Uani 1 1 d U . .
H43A H 0.0606 0.1612 0.6286 0.196 Uiso 1 1 calc R . .
H43B H 0.0605 0.1301 0.6981 0.196 Uiso 1 1 calc R . .
H43C H 0.1391 0.1308 0.6865 0.196 Uiso 1 1 calc R . .
C44 C 0.1169(15) 0.2099(11) 0.7219(13) 0.078(6) Uani 1 1 d U . .
C45 C 0.055(4) 0.225(2) 0.964(4) 0.36(4) Uani 1 1 d DU . .
H45A H 0.0340 0.1916 0.9311 0.535 Uiso 1 1 calc R . .
H45B H 0.0118 0.2448 0.9689 0.535 Uiso 1 1 calc R . .
H45C H 0.0934 0.2109 1.0114 0.535 Uiso 1 1 calc R . .
C46 C 0.0956(19) 0.2669(14) 0.9331(17) 0.107(8) Uani 1 1 d DU . .
C47 C 0.305(2) 0.3537(14) 1.0852(18) 0.137(11) Uani 1 1 d U . .
H47A H 0.3626 0.3489 1.1059 0.205 Uiso 1 1 calc R . .
H47B H 0.2806 0.3160 1.0839 0.205 Uiso 1 1 calc R . .
H47C H 0.2920 0.3807 1.1150 0.205 Uiso 1 1 calc R . .
C48 C 0.2752(13) 0.3775(9) 1.0090(12) 0.065(5) Uani 1 1 d U . .
C49 C -0.0891(15) 0.4326(11) 0.4874(13) 0.087(7) Uani 1 1 d U . .
H49A H -0.1256 0.4656 0.4712 0.131 Uiso 1 1 calc R . .
H49B H -0.1172 0.3970 0.4641 0.131 Uiso 1 1 calc R . .
H49C H -0.0457 0.4392 0.4742 0.131 Uiso 1 1 calc R . .
C50 C -0.0568(13) 0.4266(10) 0.5677(11) 0.064(5) Uani 1 1 d U . .
C51 C -0.080(2) 0.2643(10) 0.7060(19) 0.147(13) Uani 1 1 d DU . .
H51A H -0.1376 0.2628 0.6840 0.221 Uiso 1 1 calc R . .
H51B H -0.0585 0.2433 0.7520 0.221 Uiso 1 1 calc R . .
H51C H -0.0608 0.2463 0.6734 0.221 Uiso 1 1 calc R . .
C52 C -0.0529(15) 0.3273(9) 0.7193(13) 0.074(6) Uani 1 1 d DU . .
C53 C 0.2249(14) 0.5817(10) 0.9047(14) 0.086(7) Uani 1 1 d U . .
H53A H 0.1797 0.5982 0.9097 0.129 Uiso 1 1 calc R . .
H53B H 0.2287 0.5991 0.8628 0.129 Uiso 1 1 calc R . .
H53C H 0.2733 0.5898 0.9485 0.129 Uiso 1 1 calc R . .
C54 C 0.2136(15) 0.5118(11) 0.8933(12) 0.079(6) Uani 1 1 d U . .
O29 O 0.1643(12) 0.2062(8) 0.7906(11) 0.113(6) Uani 1 1 d U . .
O30 O 0.1008(9) 0.2561(6) 0.6859(8) 0.076(4) Uani 1 1 d U . .
O31 O 0.1794(7) 0.3538(5) 0.8277(6) 0.056(3) Uani 1 1 d U . .
O1W O -0.316(6) 0.236(4) 0.696(5) 0.32(4) Uani 0.50 1 d PDU . .
H1W1 H -0.3546 0.2311 0.7060 0.474 Uiso 0.50 1 calc PR . .
C1W C -0.247(6) 0.205(5) 0.750(6) 0.26(5) Uani 0.50 1 d PDU . .
H1W4 H -0.2632 0.1793 0.7795 0.392 Uiso 0.50 1 calc PR . .
H1W5 H -0.2082 0.2331 0.7821 0.392 Uiso 0.50 1 calc PR . .
H1W6 H -0.2225 0.1815 0.7256 0.392 Uiso 0.50 1 calc PR . .
O2W O -0.172(7) 0.285(5) 0.960(7) 0.20(5) Uani 0.25 1 d PU . .
O3W O 0.630(6) 0.296(4) 0.916(5) 0.31(4) Uani 0.50 1 d PU . .
O4W O -0.088(5) 0.150(3) 0.859(5) 0.30(4) Uani 0.50 1 d PDU . .
O5W O -0.069(6) -0.062(3) 0.884(5) 0.31(4) Uani 0.50 1 d PDU . .
O6W O -0.031(5) 0.049(2) 0.937(4) 0.26(3) Uani 0.50 1 d PDU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O31 2.299(11) . ?
Sm1 O12 2.356(15) . ?
Sm1 O16 2.361(15) . ?
Sm1 O3 2.367(12) . ?
Sm1 O14 2.379(19) . ?
Sm1 O22 2.483(12) . ?
Sm1 O19 2.541(13) . ?
Sm1 O4 2.639(11) . ?
Sm1 Zn1 3.495(3) . ?
Sm1 Zn2 3.534(3) . ?
Sm1 Sm2 3.6387(17) . ?
Sm1 Sm3 3.874(2) . ?
Sm2 O17 2.322(15) . ?
Sm2 O31 2.356(12) . ?
Sm2 O6 2.363(12) . ?
Sm2 O30 2.368(14) . ?
Sm2 O19 2.436(12) . ?
Sm2 O21 2.457(12) . ?
Sm2 O8 2.505(12) . ?
Sm2 O22 2.516(12) . ?
Sm2 Zn2 3.543(3) . ?
Sm2 Sm3 3.6445(17) . ?
Sm3 O31 2.282(12) . ?
Sm3 O13 2.322(18) . ?
Sm3 O9 2.359(17) . ?
Sm3 O11 2.368(15) . ?
Sm3 O2 2.387(12) . ?
Sm3 O1 2.546(16) . ?
Sm3 O8 2.553(12) . ?
Sm3 O21 2.582(12) . ?
Sm3 Zn2 3.478(3) . ?
Sm3 Zn3 3.494(3) . ?
Zn1 O18 1.977(13) . ?
Zn1 O3 2.054(12) . ?
Zn1 O20 2.073(16) . ?
Zn1 N2 2.113(15) . ?
Zn1 O22 2.199(12) . ?
Zn1 O23 2.336(15) . ?
Zn2 O15 1.895(19) . ?
Zn2 O29 1.930(19) . ?
Zn2 O31 1.938(12) . ?
Zn2 O10 1.999(17) . ?
Zn3 O5 1.991(13) . ?
Zn3 O7 2.023(13) . ?
Zn3 O2 2.072(14) . ?
Zn3 N1 2.084(15) . ?
Zn3 O21 2.139(11) . ?
N1 C8 1.32(2) . ?
N1 C9 1.39(2) . ?
N2 C21 1.27(2) . ?
N2 C14 1.46(3) 3_566 ?
O1 C2 1.42(3) . ?
O1 C1 1.51(2) . ?
O2 C7 1.32(3) . ?
O3 C27 1.31(2) . ?
O4 C26 1.33(2) . ?
O4 C28 1.46(3) . ?
O5 C39 1.21(2) . ?
O6 C39 1.28(2) . ?
O7 C37 1.24(2) . ?
O8 C37 1.28(2) . ?
O9 C42 1.13(2) . ?
O10 C42 1.17(3) . ?
O11 C48 1.19(2) . ?
O12 C48 1.24(2) . ?
O13 C54 1.17(3) . ?
O14 C54 1.22(3) . ?
O15 C46 1.27(3) . ?
O16 C46 1.20(3) . ?
O17 C50 1.28(2) . ?
O18 C50 1.30(2) . ?
O19 C52 1.25(3) . ?
O20 C52 1.22(2) . ?
O21 C34 1.34(2) . ?
O22 C35 1.38(2) . ?
O23 C30 1.29(2) . ?
O23 C29 1.39(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.41(3) . ?
C2 C7 1.46(3) . ?
C3 C4 1.37(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.41(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.34(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.37(3) . ?
C6 C8 1.47(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.34(3) . ?
C9 C18 1.46(2) . ?
C10 C11 1.40(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.39(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.46(3) . ?
C12 H12A 0.9300 . ?
C13 C18 1.41(2) . ?
C13 C14 1.41(3) . ?
C14 C15 1.36(3) . ?
C14 N2 1.46(3) 3_566 ?
C15 C16 1.37(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.42(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.37(3) . ?
C17 H17A 0.9300 . ?
C21 C22 1.37(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.38(3) . ?
C22 C27 1.47(3) . ?
C23 C24 1.46(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.42(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.34(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.46(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.35(2) . ?
C30 C31 1.43(3) . ?
C31 C32 1.41(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.42(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.40(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.38(2) . ?
C36 C37 1.50(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C39 1.49(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 C42 1.495(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 C44 1.50(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O30 1.23(2) . ?
C44 O29 1.28(3) . ?
C45 C46 1.502(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 C48 1.49(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 C50 1.47(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.491(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 C54 1.59(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O1W C1W 1.450(10) . ?
O1W H1W1 0.8200 . ?
C1W H1W4 0.9600 . ?
C1W H1W5 0.9600 . ?
C1W H1W6 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Sm1 O12 81.3(5) . . ?
O31 Sm1 O16 91.8(5) . . ?
O12 Sm1 O16 75.5(5) . . ?
O31 Sm1 O3 140.9(4) . . ?
O12 Sm1 O3 137.7(4) . . ?
O16 Sm1 O3 99.6(5) . . ?
O31 Sm1 O14 102.9(6) . . ?
O12 Sm1 O14 77.0(6) . . ?
O16 Sm1 O14 146.3(6) . . ?
O3 Sm1 O14 87.9(6) . . ?
O31 Sm1 O22 76.7(4) . . ?
O12 Sm1 O22 140.0(4) . . ?
O16 Sm1 O22 137.5(5) . . ?
O3 Sm1 O22 69.6(4) . . ?
O14 Sm1 O22 75.9(5) . . ?
O31 Sm1 O19 66.7(4) . . ?
O12 Sm1 O19 133.3(5) . . ?
O16 Sm1 O19 72.6(5) . . ?
O3 Sm1 O19 81.2(4) . . ?
O14 Sm1 O19 141.1(5) . . ?
O22 Sm1 O19 65.3(4) . . ?
O31 Sm1 O4 156.3(4) . . ?
O12 Sm1 O4 78.8(5) . . ?
O16 Sm1 O4 70.8(5) . . ?
O3 Sm1 O4 60.6(4) . . ?
O14 Sm1 O4 85.1(6) . . ?
O22 Sm1 O4 127.0(4) . . ?
O19 Sm1 O4 120.0(4) . . ?
O31 Sm1 Zn1 106.4(3) . . ?
O12 Sm1 Zn1 168.6(4) . . ?
O16 Sm1 Zn1 112.0(4) . . ?
O3 Sm1 Zn1 34.7(3) . . ?
O14 Sm1 Zn1 92.9(5) . . ?
O22 Sm1 Zn1 38.7(3) . . ?
O19 Sm1 Zn1 58.1(3) . . ?
O4 Sm1 Zn1 95.2(3) . . ?
O31 Sm1 Zn2 30.4(3) . . ?
O12 Sm1 Zn2 70.9(4) . . ?
O16 Sm1 Zn2 61.8(4) . . ?
O3 Sm1 Zn2 144.0(3) . . ?
O14 Sm1 Zn2 125.2(5) . . ?
O22 Sm1 Zn2 102.3(3) . . ?
O19 Sm1 Zn2 64.2(3) . . ?
O4 Sm1 Zn2 128.3(3) . . ?
Zn1 Sm1 Zn2 119.97(6) . . ?
O31 Sm1 Sm2 39.2(3) . . ?
O12 Sm1 Sm2 120.3(3) . . ?
O16 Sm1 Sm2 104.6(4) . . ?
O3 Sm1 Sm2 101.8(3) . . ?
O14 Sm1 Sm2 105.9(4) . . ?
O22 Sm1 Sm2 43.7(3) . . ?
O19 Sm1 Sm2 41.9(3) . . ?
O4 Sm1 Sm2 159.4(3) . . ?
Zn1 Sm1 Sm2 67.33(5) . . ?
Zn2 Sm1 Sm2 59.18(4) . . ?
O31 Sm1 Sm3 32.1(3) . . ?
O12 Sm1 Sm3 67.9(3) . . ?
O16 Sm1 Sm3 114.5(4) . . ?
O3 Sm1 Sm3 143.2(3) . . ?
O14 Sm1 Sm3 71.5(5) . . ?
O22 Sm1 Sm3 75.9(3) . . ?
O19 Sm1 Sm3 95.8(3) . . ?
O4 Sm1 Sm3 142.6(3) . . ?
Zn1 Sm1 Sm3 114.27(5) . . ?
Zn2 Sm1 Sm3 55.77(5) . . ?
Sm2 Sm1 Sm3 57.94(3) . . ?
O17 Sm2 O31 143.5(4) . . ?
O17 Sm2 O6 76.6(5) . . ?
O31 Sm2 O6 139.7(4) . . ?
O17 Sm2 O30 96.8(5) . . ?
O31 Sm2 O30 91.8(4) . . ?
O6 Sm2 O30 84.8(5) . . ?
O17 Sm2 O19 79.8(5) . . ?
O31 Sm2 O19 67.6(4) . . ?
O6 Sm2 O19 148.2(5) . . ?
O30 Sm2 O19 76.9(5) . . ?
O17 Sm2 O21 111.1(5) . . ?
O31 Sm2 O21 77.5(4) . . ?
O6 Sm2 O21 83.1(4) . . ?
O30 Sm2 O21 145.9(5) . . ?
O19 Sm2 O21 125.8(4) . . ?
O17 Sm2 O8 148.7(4) . . ?
O31 Sm2 O8 67.7(4) . . ?
O6 Sm2 O8 72.1(4) . . ?
O30 Sm2 O8 80.3(5) . . ?
O19 Sm2 O8 128.6(4) . . ?
O21 Sm2 O8 65.7(4) . . ?
O17 Sm2 O22 77.0(4) . . ?
O31 Sm2 O22 75.1(4) . . ?
O6 Sm2 O22 127.2(4) . . ?
O30 Sm2 O22 143.2(5) . . ?
O19 Sm2 O22 66.3(4) . . ?
O21 Sm2 O22 65.4(4) . . ?
O8 Sm2 O22 123.1(4) . . ?
O17 Sm2 Zn2 141.1(4) . . ?
O31 Sm2 Zn2 30.8(3) . . ?
O6 Sm2 Zn2 127.2(3) . . ?
O30 Sm2 Zn2 61.0(3) . . ?
O19 Sm2 Zn2 64.8(3) . . ?
O21 Sm2 Zn2 102.8(3) . . ?
O8 Sm2 Zn2 63.9(3) . . ?
O22 Sm2 Zn2 101.4(3) . . ?
O17 Sm2 Sm1 106.1(3) . . ?
O31 Sm2 Sm1 38.0(3) . . ?
O6 Sm2 Sm1 166.0(3) . . ?
O30 Sm2 Sm1 108.2(3) . . ?
O19 Sm2 Sm1 44.2(3) . . ?
O21 Sm2 Sm1 83.1(3) . . ?
O8 Sm2 Sm1 104.3(3) . . ?
O22 Sm2 Sm1 42.9(3) . . ?
Zn2 Sm2 Sm1 58.93(5) . . ?
O17 Sm2 Sm3 153.1(4) . . ?
O31 Sm2 Sm3 37.5(3) . . ?
O6 Sm2 Sm3 107.0(3) . . ?
O30 Sm2 Sm3 110.0(4) . . ?
O19 Sm2 Sm3 103.8(3) . . ?
O21 Sm2 Sm3 45.1(3) . . ?
O8 Sm2 Sm3 44.4(3) . . ?
O22 Sm2 Sm3 80.2(3) . . ?
Zn2 Sm2 Sm3 57.86(5) . . ?
Sm1 Sm2 Sm3 64.27(4) . . ?
O31 Sm3 O13 99.8(7) . . ?
O31 Sm3 O9 92.1(5) . . ?
O13 Sm3 O9 147.4(6) . . ?
O31 Sm3 O11 82.6(5) . . ?
O13 Sm3 O11 78.5(6) . . ?
O9 Sm3 O11 73.1(5) . . ?
O31 Sm3 O2 138.1(5) . . ?
O13 Sm3 O2 89.9(6) . . ?
O9 Sm3 O2 101.2(5) . . ?
O11 Sm3 O2 139.2(5) . . ?
O31 Sm3 O1 159.1(4) . . ?
O13 Sm3 O1 85.7(7) . . ?
O9 Sm3 O1 73.5(5) . . ?
O11 Sm3 O1 78.8(5) . . ?
O2 Sm3 O1 61.3(5) . . ?
O31 Sm3 O8 68.0(4) . . ?
O13 Sm3 O8 139.2(6) . . ?
O9 Sm3 O8 73.4(5) . . ?
O11 Sm3 O8 133.9(5) . . ?
O2 Sm3 O8 78.1(4) . . ?
O1 Sm3 O8 119.9(4) . . ?
O31 Sm3 O21 76.3(4) . . ?
O13 Sm3 O21 76.2(5) . . ?
O9 Sm3 O21 136.4(5) . . ?
O11 Sm3 O21 143.4(5) . . ?
O2 Sm3 O21 66.6(4) . . ?
O1 Sm3 O21 124.5(4) . . ?
O8 Sm3 O21 63.2(4) . . ?
O31 Sm3 Zn2 31.4(3) . . ?
O13 Sm3 Zn2 124.0(6) . . ?
O9 Sm3 Zn2 60.8(4) . . ?
O11 Sm3 Zn2 71.7(4) . . ?
O2 Sm3 Zn2 141.7(3) . . ?
O1 Sm3 Zn2 130.9(3) . . ?
O8 Sm3 Zn2 64.6(3) . . ?
O21 Sm3 Zn2 101.8(3) . . ?
O31 Sm3 Zn3 102.8(3) . . ?
O13 Sm3 Zn3 97.3(5) . . ?
O9 Sm3 Zn3 109.5(4) . . ?
O11 Sm3 Zn3 173.7(4) . . ?
O2 Sm3 Zn3 35.3(3) . . ?
O1 Sm3 Zn3 96.3(3) . . ?
O8 Sm3 Zn3 52.0(3) . . ?
O21 Sm3 Zn3 37.6(3) . . ?
Zn2 Sm3 Zn3 114.60(6) . . ?
O31 Sm3 Sm2 38.9(3) . . ?
O13 Sm3 Sm2 102.4(5) . . ?
O9 Sm3 Sm2 105.8(4) . . ?
O11 Sm3 Sm2 121.3(4) . . ?
O2 Sm3 Sm2 99.2(3) . . ?
O1 Sm3 Sm2 159.2(3) . . ?
O8 Sm3 Sm2 43.4(3) . . ?
O21 Sm3 Sm2 42.3(3) . . ?
Zn2 Sm3 Sm2 59.61(5) . . ?
Zn3 Sm3 Sm2 63.93(5) . . ?
O31 Sm3 Sm1 32.4(3) . . ?
O13 Sm3 Sm1 68.4(6) . . ?
O9 Sm3 Sm1 114.4(4) . . ?
O11 Sm3 Sm1 69.5(4) . . ?
O2 Sm3 Sm1 141.2(3) . . ?
O1 Sm3 Sm1 142.1(3) . . ?
O8 Sm3 Sm1 97.3(3) . . ?
O21 Sm3 Sm1 76.9(3) . . ?
Zn2 Sm3 Sm1 57.15(5) . . ?
Zn3 Sm3 Sm1 113.52(5) . . ?
Sm2 Sm3 Sm1 57.79(3) . . ?
O18 Zn1 O3 169.1(6) . . ?
O18 Zn1 O20 100.9(6) . . ?
O3 Zn1 O20 86.5(5) . . ?
O18 Zn1 N2 95.9(6) . . ?
O3 Zn1 N2 91.3(5) . . ?
O20 Zn1 N2 94.6(6) . . ?
O18 Zn1 O22 89.2(5) . . ?
O3 Zn1 O22 81.2(5) . . ?
O20 Zn1 O22 105.0(5) . . ?
N2 Zn1 O22 158.4(6) . . ?
O18 Zn1 O23 84.7(5) . . ?
O3 Zn1 O23 87.4(5) . . ?
O20 Zn1 O23 173.1(6) . . ?
N2 Zn1 O23 88.6(6) . . ?
O22 Zn1 O23 71.0(5) . . ?
O18 Zn1 Sm1 131.6(4) . . ?
O3 Zn1 Sm1 41.0(3) . . ?
O20 Zn1 Sm1 81.9(4) . . ?
N2 Zn1 Sm1 132.3(4) . . ?
O22 Zn1 Sm1 44.9(3) . . ?
O23 Zn1 Sm1 91.5(4) . . ?
O15 Zn2 O29 101.2(9) . . ?
O15 Zn2 O31 116.5(7) . . ?
O29 Zn2 O31 122.9(7) . . ?
O15 Zn2 O10 95.8(8) . . ?
O29 Zn2 O10 97.2(8) . . ?
O31 Zn2 O10 118.2(6) . . ?
O15 Zn2 Sm3 129.7(7) . . ?
O29 Zn2 Sm3 129.1(6) . . ?
O31 Zn2 Sm3 37.9(4) . . ?
O10 Zn2 Sm3 80.7(5) . . ?
O15 Zn2 Sm1 80.1(6) . . ?
O29 Zn2 Sm1 130.9(6) . . ?
O31 Zn2 Sm1 36.9(3) . . ?
O10 Zn2 Sm1 131.8(5) . . ?
Sm3 Zn2 Sm1 67.08(6) . . ?
O15 Zn2 Sm2 131.5(6) . . ?
O29 Zn2 Sm2 84.5(6) . . ?
O31 Zn2 Sm2 38.5(4) . . ?
O10 Zn2 Sm2 131.6(5) . . ?
Sm3 Zn2 Sm2 62.54(5) . . ?
Sm1 Zn2 Sm2 61.89(5) . . ?
O5 Zn3 O7 96.6(6) . . ?
O5 Zn3 O2 170.4(5) . . ?
O7 Zn3 O2 91.6(6) . . ?
O5 Zn3 N1 93.8(5) . . ?
O7 Zn3 N1 106.5(5) . . ?
O2 Zn3 N1 88.7(6) . . ?
O5 Zn3 O21 90.9(5) . . ?
O7 Zn3 O21 115.6(5) . . ?
O2 Zn3 O21 81.0(5) . . ?
N1 Zn3 O21 136.7(5) . . ?
O5 Zn3 Sm3 133.5(3) . . ?
O7 Zn3 Sm3 87.2(4) . . ?
O2 Zn3 Sm3 41.7(3) . . ?
N1 Zn3 Sm3 129.6(4) . . ?
O21 Zn3 Sm3 47.4(3) . . ?
C8 N1 C9 113.0(16) . . ?
C8 N1 Zn3 124.7(13) . . ?
C9 N1 Zn3 122.2(12) . . ?
C21 N2 C14 117.8(16) . 3_566 ?
C21 N2 Zn1 120.9(14) . . ?
C14 N2 Zn1 120.8(11) 3_566 . ?
C2 O1 C1 112.0(16) . . ?
C2 O1 Sm3 123.0(12) . . ?
C1 O1 Sm3 123.3(12) . . ?
C7 O2 Zn3 126.8(12) . . ?
C7 O2 Sm3 130.0(13) . . ?
Zn3 O2 Sm3 103.0(6) . . ?
C27 O3 Zn1 125.3(12) . . ?
C27 O3 Sm1 128.4(11) . . ?
Zn1 O3 Sm1 104.2(5) . . ?
C26 O4 C28 108.0(17) . . ?
C26 O4 Sm1 120.4(10) . . ?
C28 O4 Sm1 125.3(14) . . ?
C39 O5 Zn3 122.4(13) . . ?
C39 O6 Sm2 130.9(12) . . ?
C37 O7 Zn3 112.6(12) . . ?
C37 O8 Sm2 131.1(13) . . ?
C37 O8 Sm3 130.2(13) . . ?
Sm2 O8 Sm3 92.2(4) . . ?
C42 O9 Sm3 138.7(16) . . ?
C42 O10 Zn2 125.7(17) . . ?
C48 O11 Sm3 137.0(15) . . ?
C48 O12 Sm1 139.0(14) . . ?
C54 O13 Sm3 132(2) . . ?
C54 O14 Sm1 123.0(19) . . ?
C46 O15 Zn2 128(2) . . ?
C46 O16 Sm1 136.1(17) . . ?
C50 O17 Sm2 141.6(14) . . ?
C50 O18 Zn1 123.3(12) . . ?
C52 O19 Sm2 126.6(13) . . ?
C52 O19 Sm1 126.5(12) . . ?
Sm2 O19 Sm1 93.9(4) . . ?
C52 O20 Zn1 119.0(14) . . ?
C34 O21 Zn3 115.9(10) . . ?
C34 O21 Sm2 114.9(10) . . ?
Zn3 O21 Sm2 110.5(5) . . ?
C34 O21 Sm3 124.5(10) . . ?
Zn3 O21 Sm3 95.0(4) . . ?
Sm2 O21 Sm3 92.6(4) . . ?
C35 O22 Zn1 112.0(10) . . ?
C35 O22 Sm1 130.0(10) . . ?
Zn1 O22 Sm1 96.4(4) . . ?
C35 O22 Sm2 109.8(9) . . ?
Zn1 O22 Sm2 113.9(5) . . ?
Sm1 O22 Sm2 93.4(4) . . ?
C30 O23 C29 120(2) . . ?
C30 O23 Zn1 109.9(12) . . ?
C29 O23 Zn1 123.5(16) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 127(2) . . ?
O1 C2 C7 109.8(19) . . ?
C3 C2 C7 123(2) . . ?
C4 C3 C2 117(3) . . ?
C4 C3 H3A 121.6 . . ?
C2 C3 H3A 121.6 . . ?
C3 C4 C5 118(3) . . ?
C3 C4 H4A 121.1 . . ?
C5 C4 H4A 121.0 . . ?
C6 C5 C4 127(3) . . ?
C6 C5 H5A 116.6 . . ?
C4 C5 H5A 116.6 . . ?
C5 C6 C7 118(2) . . ?
C5 C6 C8 118(2) . . ?
C7 C6 C8 124(2) . . ?
O2 C7 C6 127(2) . . ?
O2 C7 C2 115.8(19) . . ?
C6 C7 C2 118(2) . . ?
N1 C8 C6 126.9(18) . . ?
N1 C8 H8A 116.5 . . ?
C6 C8 H8A 116.5 . . ?
C10 C9 N1 123.0(18) . . ?
C10 C9 C18 117.6(18) . . ?
N1 C9 C18 118.9(17) . . ?
C9 C10 C11 127(2) . . ?
C9 C10 H10A 116.5 . . ?
C11 C10 H10A 116.5 . . ?
C12 C11 C10 116(2) . . ?
C12 C11 H11A 122.1 . . ?
C10 C11 H11A 122.1 . . ?
C11 C12 C13 121.4(19) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C18 C13 C14 118.9(18) . . ?
C18 C13 C12 118.9(17) . . ?
C14 C13 C12 122.2(18) . . ?
C15 C14 C13 121(2) . . ?
C15 C14 N2 118.6(19) . 3_566 ?
C13 C14 N2 120.0(18) . 3_566 ?
C14 C15 C16 117(2) . . ?
C14 C15 H15A 121.3 . . ?
C16 C15 H15A 121.3 . . ?
C15 C16 C17 124(2) . . ?
C15 C16 H16A 117.8 . . ?
C17 C16 H16A 117.8 . . ?
C18 C17 C16 116(2) . . ?
C18 C17 H17A 122.0 . . ?
C16 C17 H17A 122.0 . . ?
C17 C18 C13 121.3(18) . . ?
C17 C18 C9 119.6(18) . . ?
C13 C18 C9 119.0(17) . . ?
N2 C21 C22 133(2) . . ?
N2 C21 H21A 113.7 . . ?
C22 C21 H21A 113.7 . . ?
C21 C22 C23 120(2) . . ?
C21 C22 C27 123.7(17) . . ?
C23 C22 C27 116.0(19) . . ?
C22 C23 C24 124(2) . . ?
C22 C23 H23A 118.0 . . ?
C24 C23 H23A 118.0 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
C26 C25 C24 118(2) . . ?
C26 C25 H25A 121.0 . . ?
C24 C25 H25A 121.0 . . ?
O4 C26 C25 123.8(19) . . ?
O4 C26 C27 110.6(14) . . ?
C25 C26 C27 125.3(19) . . ?
O3 C27 C26 117.5(16) . . ?
O3 C27 C22 125.0(16) . . ?
C26 C27 C22 117.5(15) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O23 C29 H29A 109.5 . . ?
O23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O23 C30 C35 119.7(18) . . ?
O23 C30 C31 122.8(18) . . ?
C35 C30 C31 117.5(18) . . ?
C30 C31 C32 123(2) . . ?
C30 C31 H31A 118.5 . . ?
C32 C31 H31A 118.5 . . ?
C33 C32 C31 117(2) . . ?
C33 C32 H32A 121.5 . . ?
C31 C32 H32A 121.5 . . ?
C34 C33 C32 118.9(19) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
O21 C34 C35 116.8(15) . . ?
O21 C34 C33 121.6(16) . . ?
C35 C34 C33 121.7(17) . . ?
C30 C35 O22 117.6(16) . . ?
C30 C35 C34 121.8(17) . . ?
O22 C35 C34 120.6(15) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 O8 120.7(19) . . ?
O7 C37 C36 120(2) . . ?
O8 C37 C36 119(2) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 O6 124.2(19) . . ?
O5 C39 C38 118.9(18) . . ?
O6 C39 C38 116.9(19) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C42 O10 127(2) . . ?
O9 C42 C41 125(3) . . ?
O10 C42 C41 108(2) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O30 C44 O29 125(2) . . ?
O30 C44 C43 117(2) . . ?
O29 C44 C43 117(2) . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.4 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O16 C46 O15 125(2) . . ?
O16 C46 C45 117(4) . . ?
O15 C46 C45 117(4) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O11 C48 O12 126(2) . . ?
O11 C48 C47 123(2) . . ?
O12 C48 C47 111(2) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O17 C50 O18 122.3(18) . . ?
O17 C50 C49 119.8(19) . . ?
O18 C50 C49 117.9(19) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O20 C52 O19 125.0(19) . . ?
O20 C52 C51 119(2) . . ?
O19 C52 C51 116(2) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O13 C54 O14 144(3) . . ?
O13 C54 C53 107(2) . . ?
O14 C54 C53 108(2) . . ?
C44 O29 Zn2 125.2(17) . . ?
C44 O30 Sm2 142.6(14) . . ?
Zn2 O31 Sm3 110.7(6) . . ?
Zn2 O31 Sm1 112.7(5) . . ?
Sm3 O31 Sm1 115.5(5) . . ?
Zn2 O31 Sm2 110.8(5) . . ?
Sm3 O31 Sm2 103.6(4) . . ?
Sm1 O31 Sm2 102.8(5) . . ?
C1W O1W H1W1 109.5 . . ?
O1W C1W H1W4 109.5 . . ?
O1W C1W H1W5 109.5 . . ?
H1W4 C1W H1W5 109.5 . . ?
O1W C1W H1W6 109.5 . . ?
H1W4 C1W H1W6 109.5 . . ?
H1W5 C1W H1W6 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.342
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
